4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide

C25H31N3O3 — CID 90654658

IUPAC4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide
SMILESCC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CCCC3
InChIInChI=1S/C25H31N3O3/c1-25(2)12-21-23(22(29)13-25)18-5-3-4-6-20(18)28(21)16-7-8-17(24(26)30)19(11-16)27-15-9-10-31-14-15/h7-8,11,15,27H,3-6,9-10,12-14H2,1-2H3,(H2,26,30)/t15-/m0/s1
InChIKeyZRFHTXGPVLSYHB-HNNXBMFYSA-N
MW421.54 g/mol
LogP3.81
Rot. Bonds4

About 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide

4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide (PubChem CID 90654658) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide.

Molecular Properties

Compound Name4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide
PubChem CID90654658
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide
SMILESCC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CCCC3
InChIInChI=1S/C25H31N3O3/c1-25(2)12-21-23(22(29)13-25)18-5-3-4-6-20(18)28(21)16-7-8-17(24(26)30)19(11-16)27-15-9-10-31-14-15/h7-8,11,15,27H,3-6,9-10,12-14H2,1-2H3,(H2,26,30)/t15-/m0/s1
InChIKeyZRFHTXGPVLSYHB-HNNXBMFYSA-N
XLogP3.81
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide with MolForge

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Related Compounds

2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide
CID 24812721
2-[(4-Hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11853909
Snx0723
CID 67495834
2-(Phenylamino)-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 11855747
2-(Butylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856025
2-(2-Methoxyethylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 44190572
(5r,6s)-3-(L-Alanyl)-5,6,15,15,18-Pentamethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,5,9]triazacyclotetradecino[1,2-A]indole-9-Carboxamide
CID 53245660
(6s)-6,15,15,18-Tetramethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-8,12-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide
CID 53259029
(6s)-4,6,15,15,18-Pentamethyl-5,17-Dioxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide
CID 53318895
(3ar)-13,13,16-Trimethyl-15-Oxo-1,2,3,3a,4,5,12,14,15,17,18,19-Dodecahydro-13h-10,6-(Metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-A]indole-7-Carboxamide
CID 53326941
4-(2,7,7-Trimethyl-5-Oxo-1,2,3,4,5,6,7,8-Octahydro-9h-Beta-Carbolin-9-Yl)benzamide
CID 90654665
2-(Oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854171

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide?
The IUPAC name of 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide (CID 90654658) is 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide.
What is the SMILES notation for 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide?
The canonical SMILES for 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide is CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CCCC3.
What is the InChIKey of 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide?
The InChIKey is ZRFHTXGPVLSYHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(2)12-21-23(22(29)13-25)18-5-3-4-6-20(18)28(21)16-7-8-17(24(26)30)19(11-16)27-15-9-10-31-14-15/h7-8,11,15,27H,3-6,9-10,12-14H2,1-2H3,(H2,26,30)/t15-/m0/s1.
What are the key properties of 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide?
4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide has a molecular weight of 421.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-5-oxo-1,2,3,4,6,8-hexahydrocarbazol-9-yl)-2-[[(3S)-oxolan-3-yl]amino]benzamide is sourced from PubChem (CID 90654658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).