4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C39H48N3O7- — CID 162791742

IUPAC4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)C2(c3ccnc(N)c3)CCCC2Cc2ccc[n-]2)ccc1O
InChIInChI=1S/C39H48N3O7/c1-24(2)23-49-35-20-26(18-33(46)38(35)47)10-13-32(45)37(31(44)12-9-25-8-11-30(43)34(19-25)48-3)39(28-14-17-42-36(40)22-28)15-4-6-27(39)21-29-7-5-16-41-29/h5,7-8,11,14,16-20,22,24,27,31,37,43-44,46-47H,4,6,9-10,12-13,15,21,23H2,1-3H3,(H2,40,42)/q-1
InChIKeyWKAARXNQJZTMGB-UHFFFAOYSA-N
MW670.83 g/mol
LogP5.87
Rot. Bonds16

About 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162791742) has the molecular formula C39H48N3O7- and a molecular weight of 670.83 g/mol. Its IUPAC name is 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID162791742
Molecular FormulaC39H48N3O7-
Molecular Weight670.83 g/mol
Exact Mass670.35
IUPAC Name4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)C2(c3ccnc(N)c3)CCCC2Cc2ccc[n-]2)ccc1O
InChIInChI=1S/C39H48N3O7/c1-24(2)23-49-35-20-26(18-33(46)38(35)47)10-13-32(45)37(31(44)12-9-25-8-11-30(43)34(19-25)48-3)39(28-14-17-42-36(40)22-28)15-4-6-27(39)21-29-7-5-16-41-29/h5,7-8,11,14,16-20,22,24,27,31,37,43-44,46-47H,4,6,9-10,12-13,15,21,23H2,1-3H3,(H2,40,42)/q-1
InChIKeyWKAARXNQJZTMGB-UHFFFAOYSA-N
XLogP5.87
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162791742) is 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)C2(c3ccnc(N)c3)CCCC2Cc2ccc[n-]2)ccc1O.
What is the InChIKey of 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is WKAARXNQJZTMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N3O7/c1-24(2)23-49-35-20-26(18-33(46)38(35)47)10-13-32(45)37(31(44)12-9-25-8-11-30(43)34(19-25)48-3)39(28-14-17-42-36(40)22-28)15-4-6-27(39)21-29-7-5-16-41-29/h5,7-8,11,14,16-20,22,24,27,31,37,43-44,46-47H,4,6,9-10,12-13,15,21,23H2,1-3H3,(H2,40,42)/q-1.
What are the key properties of 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 670.83 g/mol, XLogP of 5.87, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-4-pyridinyl)-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162791742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).