2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide

C25H32N4O3 — CID 90654641

IUPAC2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
SMILESCN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIInChI=1S/C25H32N4O3/c1-25(2)11-20-23(22(30)12-25)18-6-8-28(3)13-21(18)29(20)16-4-5-17(24(26)31)19(10-16)27-15-7-9-32-14-15/h4-5,10,15,27H,6-9,11-14H2,1-3H3,(H2,26,31)/t15-/m0/s1
InChIKeyOHEUYKZRNQMPTL-HNNXBMFYSA-N
MW436.56 g/mol
LogP2.92
Rot. Bonds4

About 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide

2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide (PubChem CID 90654641) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide.

Molecular Properties

Compound Name2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
PubChem CID90654641
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
SMILESCN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIInChI=1S/C25H32N4O3/c1-25(2)11-20-23(22(30)12-25)18-6-8-28(3)13-21(18)29(20)16-4-5-17(24(26)31)19(10-16)27-15-7-9-32-14-15/h4-5,10,15,27H,6-9,11-14H2,1-3H3,(H2,26,31)/t15-/m0/s1
InChIKeyOHEUYKZRNQMPTL-HNNXBMFYSA-N
XLogP2.92
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)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
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
2,7,7-Trimethyl-9-[1-Oxo-8-(Propan-2-Ylamino)-1,2,3,4-Tetrahydroisoquinolin-6-Yl]-1,2,3,4,6,7,8,9-Octahydro-5h-Beta-Carbolin-5-One
CID 90654652
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 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The IUPAC name of 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide (CID 90654641) is 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide.
What is the SMILES notation for 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The canonical SMILES for 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide is CN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O.
What is the InChIKey of 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The InChIKey is OHEUYKZRNQMPTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(2)11-20-23(22(30)12-25)18-6-8-28(3)13-21(18)29(20)16-4-5-17(24(26)31)19(10-16)27-15-7-9-32-14-15/h4-5,10,15,27H,6-9,11-14H2,1-3H3,(H2,26,31)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide has a molecular weight of 436.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide is sourced from PubChem (CID 90654641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).