(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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

C34H40N4O4 — CID 90231070

IUPAC(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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](Cc3ccccc3)C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C34H40N4O4/c1-20-8-11-25(39)17-27(20)34-12-13-38(19-23-9-10-23)21(2)28(34)16-24-15-26(33(42)37-30(24)18-34)32(41)36-29(31(35)40)14-22-6-4-3-5-7-22/h3-8,11,15,17,21,23,28-29,39H,9-10,12-14,16,18-19H2,1-2H3,(H2,35,40)(H,36,41)(H,37,42)/t21-,28+,29+,34-/m1/s1
InChIKeyFVHPDXUGSKEHPB-AQQXWZQPSA-N
MW568.72 g/mol
LogP3.37
Rot. Bonds8

About (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-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 90231070) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-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 CID90231070
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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](Cc3ccccc3)C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C34H40N4O4/c1-20-8-11-25(39)17-27(20)34-12-13-38(19-23-9-10-23)21(2)28(34)16-24-15-26(33(42)37-30(24)18-34)32(41)36-29(31(35)40)14-22-6-4-3-5-7-22/h3-8,11,15,17,21,23,28-29,39H,9-10,12-14,16,18-19H2,1-2H3,(H2,35,40)(H,36,41)(H,37,42)/t21-,28+,29+,34-/m1/s1
InChIKeyFVHPDXUGSKEHPB-AQQXWZQPSA-N
XLogP3.37
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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

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CID 44405653
H-Dmt-Tic-NH-(CH2)6-NH-Tic-H
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H-Dmt-Tic-NH-(CH2)6-NH-Phe-H
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H-Dmt-Tic-(2S,3S)-beta-MeCha-Phe-NH2
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H-Dmt-Tic-(2S,3R)-beta-MeCha-Phe-NH2
CID 44418917
H-Tyr(2,6-diMe)-Tic-Phe-Phe-NH2
CID 45272750
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CID 10951763
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(2R)-6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 11698381

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-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 90231070) is (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-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-oxo-3-phenylpropan-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](Cc3ccccc3)C(N)=O)c(=O)[nH]c1C2.
What is the InChIKey of (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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 FVHPDXUGSKEHPB-AQQXWZQPSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-20-8-11-25(39)17-27(20)34-12-13-38(19-23-9-10-23)21(2)28(34)16-24-15-26(33(42)37-30(24)18-34)32(41)36-29(31(35)40)14-22-6-4-3-5-7-22/h3-8,11,15,17,21,23,28-29,39H,9-10,12-14,16,18-19H2,1-2H3,(H2,35,40)(H,36,41)(H,37,42)/t21-,28+,29+,34-/m1/s1.
What are the key properties of (5aR,6R,9aS)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-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 568.72 g/mol, XLogP of 3.37, 8 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-oxo-3-phenylpropan-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 90231070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).