(3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H33N5O7 — CID 130405967

IUPAC(3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OC)cc4CN3C(=O)O)ccn2)CC1
InChIInChI=1S/C26H33N5O7/c1-37-20-4-3-16-12-21(31(25(34)35)15-18(16)11-20)22(32)14-28-24(33)17-5-8-27-23(13-17)29-19-6-9-30(10-7-19)26(36)38-2/h3-5,8,11,13,19,21-22,32H,6-7,9-10,12,14-15H2,1-2H3,(H,27,29)(H,28,33)(H,34,35)/t21-,22+/m0/s1
InChIKeyBMTXVLXKWQKRIV-FCHUYYIVSA-N
MW527.58 g/mol
LogP1.93
Rot. Bonds7

About (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 130405967) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID130405967
Molecular FormulaC26H33N5O7
Molecular Weight527.58 g/mol
Exact Mass527.24
IUPAC Name(3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OC)cc4CN3C(=O)O)ccn2)CC1
InChIInChI=1S/C26H33N5O7/c1-37-20-4-3-16-12-21(31(25(34)35)15-18(16)11-20)22(32)14-28-24(33)17-5-8-27-23(13-17)29-19-6-9-30(10-7-19)26(36)38-2/h3-5,8,11,13,19,21-22,32H,6-7,9-10,12,14-15H2,1-2H3,(H,27,29)(H,28,33)(H,34,35)/t21-,22+/m0/s1
InChIKeyBMTXVLXKWQKRIV-FCHUYYIVSA-N
XLogP1.93
TPSA153.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362403
4-[(4-methoxy-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 139925030
ethyl 4-[[4-(propylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109165045
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175866531
2-(cycloheptylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109174903
2-(cyclohexylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109166348
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide
CID 139296960
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362620
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
CID 157236135
2-(cycloheptylamino)-N-(2,5-dimethoxyphenyl)pyridine-4-carboxamide
CID 109175088
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide
CID 123191309
2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 144655479

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 130405967) is (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OC)cc4CN3C(=O)O)ccn2)CC1.
What is the InChIKey of (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BMTXVLXKWQKRIV-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-37-20-4-3-16-12-21(31(25(34)35)15-18(16)11-20)22(32)14-28-24(33)17-5-8-27-23(13-17)29-19-6-9-30(10-7-19)26(36)38-2/h3-5,8,11,13,19,21-22,32H,6-7,9-10,12,14-15H2,1-2H3,(H,27,29)(H,28,33)(H,34,35)/t21-,22+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 130405967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).