(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide

C28H36N4O4 — CID 90231082

IUPAC(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1[C@]12CCN(CC3CC3)[C@H](C)[C@@H]1Cc1cc(C(=O)N[C@@H](C)C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C28H36N4O4/c1-15-4-7-20(33)12-22(15)28-8-9-32(14-18-5-6-18)17(3)23(28)11-19-10-21(27(36)31-24(19)13-28)26(35)30-16(2)25(29)34/h4,7,10,12,16-18,23,33H,5-6,8-9,11,13-14H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t16-,17+,23-,28+/m0/s1
InChIKeyAFPQFBHSBVUFPH-JRGRNGGPSA-N
MW492.62 g/mol
LogP2.15
Rot. Bonds6

About (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide

(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide (PubChem CID 90231082) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide.

Molecular Properties

Compound Name(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
PubChem CID90231082
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1[C@]12CCN(CC3CC3)[C@H](C)[C@@H]1Cc1cc(C(=O)N[C@@H](C)C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C28H36N4O4/c1-15-4-7-20(33)12-22(15)28-8-9-32(14-18-5-6-18)17(3)23(28)11-19-10-21(27(36)31-24(19)13-28)26(35)30-16(2)25(29)34/h4,7,10,12,16-18,23,33H,5-6,8-9,11,13-14H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t16-,17+,23-,28+/m0/s1
InChIKeyAFPQFBHSBVUFPH-JRGRNGGPSA-N
XLogP2.15
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(E)-2-[[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]-3-methylbutanoic acid
CID 137652472
2-[[(E)-2-[[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 137658558
(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826418
(1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826419
(1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826421
2-[[(E)-2-[[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid
CID 137646459
2-[[(E)-2-[[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 137647869
(E)-3-(4-hydroxyphenyl)-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
CID 44365403
3-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 96405157
5a-Hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123310150
(1S,10R)-19-(cyclopropylmethyl)-13-hydroxy-6-oxo-7,19-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,11(16),12,14-pentaene-5-carboxamide
CID 123391204
7-(2-Fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123589912

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
The IUPAC name of (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide (CID 90231082) is (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide.
What is the SMILES notation for (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
The canonical SMILES for (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide is Cc1ccc(O)cc1[C@]12CCN(CC3CC3)[C@H](C)[C@@H]1Cc1cc(C(=O)N[C@@H](C)C(N)=O)c(=O)[nH]c1C2.
What is the InChIKey of (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
The InChIKey is AFPQFBHSBVUFPH-JRGRNGGPSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-15-4-7-20(33)12-22(15)28-8-9-32(14-18-5-6-18)17(3)23(28)11-19-10-21(27(36)31-24(19)13-28)26(35)30-16(2)25(29)34/h4,7,10,12,16-18,23,33H,5-6,8-9,11,13-14H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t16-,17+,23-,28+/m0/s1.
What are the key properties of (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide is sourced from PubChem (CID 90231082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).