N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol

C103H116N22O8 — CID 160715175

IUPACN-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol
SMILESC#CCCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.CCN(CC)Cc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(CO)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCC(C)(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H34N6O.C26H28N6O2.C25H29N5O3.C24H25N5O2/c1-5-33(6-2)17-21-11-24(13-25(12-21)35-4)34(18-20-7-8-20)23-9-10-26-27(14-23)31-28(16-29-26)22-15-30-32(3)19-22;1-5-6-9-27-10-11-32(21-12-22(33-3)15-23(13-21)34-4)20-7-8-24-25(14-20)30-26(17-28-24)19-16-29-31(2)18-19;1-25(2,31)8-9-30(19-10-20(32-4)13-21(11-19)33-5)18-6-7-22-23(12-18)28-24(15-26-22)17-14-27-29(3)16-17;1-28-14-18(11-26-28)24-12-25-22-6-5-19(10-23(22)27-24)29(13-16-3-4-16)20-7-17(15-30)8-21(9-20)31-2/h9-16,19-20H,5-8,17-18H2,1-4H3;1,7-8,12-18,27H,6,9-11H2,2-4H3;6-7,10-16,31H,8-9H2,1-5H3;5-12,14,16,30H,3-4,13,15H2,1-2H3
InChIKeyRSJIPCOZLWKVRO-UHFFFAOYSA-N
MW1790.21 g/mol
LogP17.65
Rot. Bonds35

About N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol

N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol (PubChem CID 160715175) has the molecular formula C103H116N22O8 and a molecular weight of 1790.21 g/mol. Its IUPAC name is N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol.

Molecular Properties

Compound NameN-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol
PubChem CID160715175
Molecular FormulaC103H116N22O8
Molecular Weight1790.21 g/mol
Exact Mass1788.93
IUPAC NameN-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol
SMILESC#CCCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.CCN(CC)Cc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(CO)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCC(C)(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H34N6O.C26H28N6O2.C25H29N5O3.C24H25N5O2/c1-5-33(6-2)17-21-11-24(13-25(12-21)35-4)34(18-20-7-8-20)23-9-10-26-27(14-23)31-28(16-29-26)22-15-30-32(3)19-22;1-5-6-9-27-10-11-32(21-12-22(33-3)15-23(13-21)34-4)20-7-8-24-25(14-20)30-26(17-28-24)19-16-29-31(2)18-19;1-25(2,31)8-9-30(19-10-20(32-4)13-21(11-19)33-5)18-6-7-22-23(12-18)28-24(15-26-22)17-14-27-29(3)16-17;1-28-14-18(11-26-28)24-12-25-22-6-5-19(10-23(22)27-24)29(13-16-3-4-16)20-7-17(15-30)8-21(9-20)31-2/h9-16,19-20H,5-8,17-18H2,1-4H3;1,7-8,12-18,27H,6,9-11H2,2-4H3;6-7,10-16,31H,8-9H2,1-5H3;5-12,14,16,30H,3-4,13,15H2,1-2H3
InChIKeyRSJIPCOZLWKVRO-UHFFFAOYSA-N
XLogP17.65
TPSA298.47 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.21
LogP ≤ 517.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol?
The IUPAC name of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol (CID 160715175) is N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol.
What is the SMILES notation for N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol?
The canonical SMILES for N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol is C#CCCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.CCN(CC)Cc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(CO)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCC(C)(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol?
The InChIKey is RSJIPCOZLWKVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O.C26H28N6O2.C25H29N5O3.C24H25N5O2/c1-5-33(6-2)17-21-11-24(13-25(12-21)35-4)34(18-20-7-8-20)23-9-10-26-27(14-23)31-28(16-29-26)22-15-30-32(3)19-22;1-5-6-9-27-10-11-32(21-12-22(33-3)15-23(13-21)34-4)20-7-8-24-25(14-20)30-26(17-28-24)19-16-29-31(2)18-19;1-25(2,31)8-9-30(19-10-20(32-4)13-21(11-19)33-5)18-6-7-22-23(12-18)28-24(15-26-22)17-14-27-29(3)16-17;1-28-14-18(11-26-28)24-12-25-22-6-5-19(10-23(22)27-24)29(13-16-3-4-16)20-7-17(15-30)8-21(9-20)31-2/h9-16,19-20H,5-8,17-18H2,1-4H3;1,7-8,12-18,27H,6,9-11H2,2-4H3;6-7,10-16,31H,8-9H2,1-5H3;5-12,14,16,30H,3-4,13,15H2,1-2H3.
What are the key properties of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol?
N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol has a molecular weight of 1790.21 g/mol, XLogP of 17.65, 35 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-(cyclopropylmethyl)-N-[3-(diethylaminomethyl)-5-methoxyphenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]methanol;4-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-2-methylbutan-2-ol is sourced from PubChem (CID 160715175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).