(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one

C25H36N4O3 — CID 171689151

IUPAC(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1cnn(C)c1C)CCOc1ccccc1C2=O
InChIInChI=1S/C25H36N4O3/c1-19-21(16-26-27(19)2)17-28-12-7-6-8-20-18-29(13-11-23(20)31-3)25(30)22-9-4-5-10-24(22)32-15-14-28/h4-5,9-10,16,20,23H,6-8,11-15,17-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyLNAGUOPYTGSCRW-OFNKIYASSA-N
MW440.59 g/mol
LogP3.27
Rot. Bonds3

About (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one

(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 171689151) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
PubChem CID171689151
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1cnn(C)c1C)CCOc1ccccc1C2=O
InChIInChI=1S/C25H36N4O3/c1-19-21(16-26-27(19)2)17-28-12-7-6-8-20-18-29(13-11-23(20)31-3)25(30)22-9-4-5-10-24(22)32-15-14-28/h4-5,9-10,16,20,23H,6-8,11-15,17-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyLNAGUOPYTGSCRW-OFNKIYASSA-N
XLogP3.27
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one with MolForge

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Related Compounds

(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171700660
(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one
CID 175657973
(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689160
(16R,17S)-17-methoxy-11-[(2-propan-2-ylpyrazol-3-yl)methyl]-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689211
(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700694
(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700681
[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 42512447
N-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)cyclobutanecarboxamide
CID 164629294
(2S)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]morpholine-2-carboxamide
CID 95851733
12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070114
(4aR,8aS)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42398950
4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 95836596

Frequently Asked Questions

What is the IUPAC name of (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one (CID 171689151) is (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one is CO[C@H]1CCN2C[C@H]1CCCCN(Cc1cnn(C)c1C)CCOc1ccccc1C2=O.
What is the InChIKey of (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is LNAGUOPYTGSCRW-OFNKIYASSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-19-21(16-26-27(19)2)17-28-12-7-6-8-20-18-29(13-11-23(20)31-3)25(30)22-9-4-5-10-24(22)32-15-14-28/h4-5,9-10,16,20,23H,6-8,11-15,17-18H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one?
(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 440.59 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 171689151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).