(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C28H34N4O3 — CID 110199143

IUPAC(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)c2cccnc2)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C28H34N4O3/c33-26-24-16-23(27(34)31-15-11-20-8-3-4-9-22(20)19-31)17-25(24)32(14-6-2-1-5-13-30-26)28(35)21-10-7-12-29-18-21/h3-4,7-10,12,18,23-25H,1-2,5-6,11,13-17,19H2,(H,30,33)/t23-,24-,25+/m1/s1
InChIKeyKIPFQDSJVZJGRU-SDHSZQHLSA-N
MW474.61 g/mol
LogP3.19
Rot. Bonds2

About (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199143) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199143
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)c2cccnc2)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C28H34N4O3/c33-26-24-16-23(27(34)31-15-11-20-8-3-4-9-22(20)19-31)17-25(24)32(14-6-2-1-5-13-30-26)28(35)21-10-7-12-29-18-21/h3-4,7-10,12,18,23-25H,1-2,5-6,11,13-17,19H2,(H,30,33)/t23-,24-,25+/m1/s1
InChIKeyKIPFQDSJVZJGRU-SDHSZQHLSA-N
XLogP3.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbenzoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156612135
(8aS,10S,11aR)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(thiophene-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110202416
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(thiophene-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156612134
(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(furan-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199139
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611588
(8aS,10S,11aR)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110202428
4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile
CID 156611586
(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199178
(1S,11R)-2-(6-methylpyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199266
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619
(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202094
1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 110145133

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199143) is (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(C(=O)c2cccnc2)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@@H]12.
What is the InChIKey of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is KIPFQDSJVZJGRU-SDHSZQHLSA-N. The full InChI is InChI=1S/C28H34N4O3/c33-26-24-16-23(27(34)31-15-11-20-8-3-4-9-22(20)19-31)17-25(24)32(14-6-2-1-5-13-30-26)28(35)21-10-7-12-29-18-21/h3-4,7-10,12,18,23-25H,1-2,5-6,11,13-17,19H2,(H,30,33)/t23-,24-,25+/m1/s1.
What are the key properties of (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 474.61 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).