(10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

C34H34N8O4 — CID 162630415

IUPAC(10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
SMILESC[C@@H]1NC(=O)CN(C(=O)c2ccc(-n3ccnc3)cc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21
InChIInChI=1S/C34H34N8O4/c1-24-32-38-31(25-7-3-2-4-8-25)39-42(32)19-20-46-29-10-5-9-27(21-29)33(44)36-15-6-17-40(22-30(43)37-24)34(45)26-11-13-28(14-12-26)41-18-16-35-23-41/h2-5,7-14,16,18,21,23-24H,6,15,17,19-20,22H2,1H3,(H,36,44)(H,37,43)/t24-/m0/s1
InChIKeyAEBYNQQHFBISCI-DEOSSOPVSA-N
MW618.70 g/mol
LogP3.66
Rot. Bonds3

About (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

(10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (PubChem CID 162630415) has the molecular formula C34H34N8O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

Molecular Properties

Compound Name(10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
PubChem CID162630415
Molecular FormulaC34H34N8O4
Molecular Weight618.70 g/mol
Exact Mass618.27
IUPAC Name(10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
SMILESC[C@@H]1NC(=O)CN(C(=O)c2ccc(-n3ccnc3)cc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21
InChIInChI=1S/C34H34N8O4/c1-24-32-38-31(25-7-3-2-4-8-25)39-42(32)19-20-46-29-10-5-9-27(21-29)33(44)36-15-6-17-40(22-30(43)37-24)34(45)26-11-13-28(14-12-26)41-18-16-35-23-41/h2-5,7-14,16,18,21,23-24H,6,15,17,19-20,22H2,1H3,(H,36,44)(H,37,43)/t24-/m0/s1
InChIKeyAEBYNQQHFBISCI-DEOSSOPVSA-N
XLogP3.66
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.70
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione with MolForge

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Related Compounds

2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-N-methyl-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-9-carboxamide
CID 58204658
3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide
CID 122177989
4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775100
4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775101
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775104
4-[[(4R)-4-ethyl-5-(furan-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775109
4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775110
4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162658347
US9555022, Example 02.06
CID 54768801
US9555022, Example 02.25
CID 68002499
US9555022, Example 04.13
CID 68002660
US9663510, Example 01.23
CID 71598663

Frequently Asked Questions

What is the IUPAC name of (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The IUPAC name of (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (CID 162630415) is (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.
What is the SMILES notation for (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The canonical SMILES for (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is C[C@@H]1NC(=O)CN(C(=O)c2ccc(-n3ccnc3)cc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21.
What is the InChIKey of (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The InChIKey is AEBYNQQHFBISCI-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H34N8O4/c1-24-32-38-31(25-7-3-2-4-8-25)39-42(32)19-20-46-29-10-5-9-27(21-29)33(44)36-15-6-17-40(22-30(43)37-24)34(45)26-11-13-28(14-12-26)41-18-16-35-23-41/h2-5,7-14,16,18,21,23-24H,6,15,17,19-20,22H2,1H3,(H,36,44)(H,37,43)/t24-/m0/s1.
What are the key properties of (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
(10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione has a molecular weight of 618.70 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-14-(4-imidazol-1-ylbenzoyl)-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is sourced from PubChem (CID 162630415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).