[3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

C72H79Cl2N19O8 — CID 157191960

IUPAC[3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C30H33N9O3.C26H28ClN7O3.C16H18ClN3O2/c1-19(35-28-27-29(32-17-31-28)39(18-33-27)24-8-3-4-11-42-24)23-14-20-6-5-7-22(21-15-34-37(2)16-21)25(20)26(36-23)30(40)38-9-12-41-13-10-38;1-16(31-24-23-25(29-14-28-24)34(15-30-23)20-7-2-3-10-37-20)19-13-17-5-4-6-18(27)21(17)22(32-19)26(35)33-8-11-36-12-9-33;1-10(18)13-9-11-3-2-4-12(17)14(11)15(19-13)16(21)20-5-7-22-8-6-20/h5-7,14-19,24H,3-4,8-13H2,1-2H3,(H,31,32,35);4-6,13-16,20H,2-3,7-12H2,1H3,(H,28,29,31);2-4,9-10H,5-8,18H2,1H3/t19-,24?;16-,20?;10-/m000/s1
InChIKeyAPUMSVPTMOCYQP-YCDXHGIZSA-N
MW1409.45 g/mol
LogP10.87
Rot. Bonds13

About [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

[3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 157191960) has the molecular formula C72H79Cl2N19O8 and a molecular weight of 1409.45 g/mol. Its IUPAC name is [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID157191960
Molecular FormulaC72H79Cl2N19O8
Molecular Weight1409.45 g/mol
Exact Mass1407.57
IUPAC Name[3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C30H33N9O3.C26H28ClN7O3.C16H18ClN3O2/c1-19(35-28-27-29(32-17-31-28)39(18-33-27)24-8-3-4-11-42-24)23-14-20-6-5-7-22(21-15-34-37(2)16-21)25(20)26(36-23)30(40)38-9-12-41-13-10-38;1-16(31-24-23-25(29-14-28-24)34(15-30-23)20-7-2-3-10-37-20)19-13-17-5-4-6-18(27)21(17)22(32-19)26(35)33-8-11-36-12-9-33;1-10(18)13-9-11-3-2-4-12(17)14(11)15(19-13)16(21)20-5-7-22-8-6-20/h5-7,14-19,24H,3-4,8-13H2,1-2H3,(H,31,32,35);4-6,13-16,20H,2-3,7-12H2,1H3,(H,28,29,31);2-4,9-10H,5-8,18H2,1H3/t19-,24?;16-,20?;10-/m000/s1
InChIKeyAPUMSVPTMOCYQP-YCDXHGIZSA-N
XLogP10.87
TPSA300.85 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.45
LogP ≤ 510.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (CID 157191960) is [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is C[C@H](N)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is APUMSVPTMOCYQP-YCDXHGIZSA-N. The full InChI is InChI=1S/C30H33N9O3.C26H28ClN7O3.C16H18ClN3O2/c1-19(35-28-27-29(32-17-31-28)39(18-33-27)24-8-3-4-11-42-24)23-14-20-6-5-7-22(21-15-34-37(2)16-21)25(20)26(36-23)30(40)38-9-12-41-13-10-38;1-16(31-24-23-25(29-14-28-24)34(15-30-23)20-7-2-3-10-37-20)19-13-17-5-4-6-18(27)21(17)22(32-19)26(35)33-8-11-36-12-9-33;1-10(18)13-9-11-3-2-4-12(17)14(11)15(19-13)16(21)20-5-7-22-8-6-20/h5-7,14-19,24H,3-4,8-13H2,1-2H3,(H,31,32,35);4-6,13-16,20H,2-3,7-12H2,1H3,(H,28,29,31);2-4,9-10H,5-8,18H2,1H3/t19-,24?;16-,20?;10-/m000/s1.
What are the key properties of [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
[3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 1409.45 g/mol, XLogP of 10.87, 13 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-aminoethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 157191960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).