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

C43H48N3O7- — CID 162791755

IUPAC4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OC)c2)C2(c3ccnc(N)c3)C(Cc3ccccc3)CCC2Cc2ccc[n-]2)ccc1O
InChIInChI=1S/C43H48N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46)/q-1
InChIKeyYUCMOPSJVBZDHI-UHFFFAOYSA-N
MW718.87 g/mol
LogP6.32
Rot. Bonds16

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

4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162791755) has the molecular formula C43H48N3O7- and a molecular weight of 718.87 g/mol. Its IUPAC name is 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID162791755
Molecular FormulaC43H48N3O7-
Molecular Weight718.87 g/mol
Exact Mass718.35
IUPAC Name4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OC)c2)C2(c3ccnc(N)c3)C(Cc3ccccc3)CCC2Cc2ccc[n-]2)ccc1O
InChIInChI=1S/C43H48N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46)/q-1
InChIKeyYUCMOPSJVBZDHI-UHFFFAOYSA-N
XLogP6.32
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 56.32
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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Related Compounds

CID 158760464
CID 158760464
CID 162791389
CID 162791389
CID 162791391
CID 162791391
CID 162791405
CID 162791405
CID 162791407
CID 162791407
CID 162791595
CID 162791595
CID 162791597
CID 162791597
CID 162791693
CID 162791693
CID 162791694
CID 162791694
CID 162791742
CID 162791742
CID 162791743
CID 162791743
CID 162791744
CID 162791744

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162791755) is 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OC)c2)C2(c3ccnc(N)c3)C(Cc3ccccc3)CCC2Cc2ccc[n-]2)ccc1O.
What is the InChIKey of 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is YUCMOPSJVBZDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46)/q-1.
What are the key properties of 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 718.87 g/mol, XLogP of 6.32, 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-benzyl-5-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162791755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).