(1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C27H36FN5O2 — CID 70912205

IUPAC(1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)C(F)=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCC5=NC6N=CC=CC6N5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C27H36FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,20-21,23H,6-11,14H2,1-3H3,(H,30,34)(H,31,32)/t15?,16-,17?,18+,20?,21+,23?,26-,27+/m0/s1
InChIKeyKOIKKCAPDZDMSY-YTXZXQCTSA-N
MW481.62 g/mol
LogP2.99
Rot. Bonds3

About (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 70912205) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID70912205
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC Name(1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)C(F)=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCC5=NC6N=CC=CC6N5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C27H36FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,20-21,23H,6-11,14H2,1-3H3,(H,30,34)(H,31,32)/t15?,16-,17?,18+,20?,21+,23?,26-,27+/m0/s1
InChIKeyKOIKKCAPDZDMSY-YTXZXQCTSA-N
XLogP2.99
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,3bS,9aS,9bR,11aS)-8-fluoro-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68945804
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68946228
(1S,3aS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-3-ylmethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10288266
(3aS,3bS,5aS,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 138108763
(3aS,3bS,9aS,9bR,11aS)-8-fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68940596
methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 58752667
(1S,3aS,5aR,9aS,11aS)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10239324
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 18439339
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68946230
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-(3-fluorophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68945956
(3aS,3bS,9aR,9bR,11aS)-N-[(3,4-difluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355132
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(pyridin-3-ylmethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354663

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 70912205) is (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CN1C(=O)C(F)=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCC5=NC6N=CC=CC6N5)CC[C@H]4C3CC[C@@H]12.
What is the InChIKey of (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is KOIKKCAPDZDMSY-YTXZXQCTSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,20-21,23H,6-11,14H2,1-3H3,(H,30,34)(H,31,32)/t15?,16-,17?,18+,20?,21+,23?,26-,27+/m0/s1.
What are the key properties of (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 70912205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).