4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate

C41H43N6O6- — CID 170204443

IUPAC4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate
SMILESCc1c(C(=O)N(Cc2ccccc2N)c2ccc([O-])cc2)cc(-c2cc(N(O)O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H44N6O6/c1-27-36(41(50)45(31-11-14-34(48)15-12-31)25-30-9-5-6-10-38(30)42)23-39(43(27)2)37-22-32(47(51)52)13-16-35(37)40(49)46-24-29-8-4-3-7-28(29)21-33(46)26-44-17-19-53-20-18-44/h3-16,22-23,33,48,51-52H,17-21,24-26,42H2,1-2H3/p-1/t33-/m0/s1
InChIKeyMAVXGVMMBIQXTQ-XIFFEERXSA-M
MW715.83 g/mol
LogP4.99
Rot. Bonds9

About 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate

4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate (PubChem CID 170204443) has the molecular formula C41H43N6O6- and a molecular weight of 715.83 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate
PubChem CID170204443
Molecular FormulaC41H43N6O6-
Molecular Weight715.83 g/mol
Exact Mass715.32
IUPAC Name4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate
SMILESCc1c(C(=O)N(Cc2ccccc2N)c2ccc([O-])cc2)cc(-c2cc(N(O)O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H44N6O6/c1-27-36(41(50)45(31-11-14-34(48)15-12-31)25-30-9-5-6-10-38(30)42)23-39(43(27)2)37-22-32(47(51)52)13-16-35(37)40(49)46-24-29-8-4-3-7-28(29)21-33(46)26-44-17-19-53-20-18-44/h3-16,22-23,33,48,51-52H,17-21,24-26,42H2,1-2H3/p-1/t33-/m0/s1
InChIKeyMAVXGVMMBIQXTQ-XIFFEERXSA-M
XLogP4.99
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.83
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate?
The IUPAC name of 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate (CID 170204443) is 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate.
What is the SMILES notation for 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate?
The canonical SMILES for 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate is Cc1c(C(=O)N(Cc2ccccc2N)c2ccc([O-])cc2)cc(-c2cc(N(O)O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate?
The InChIKey is MAVXGVMMBIQXTQ-XIFFEERXSA-M. The full InChI is InChI=1S/C41H44N6O6/c1-27-36(41(50)45(31-11-14-34(48)15-12-31)25-30-9-5-6-10-38(30)42)23-39(43(27)2)37-22-32(47(51)52)13-16-35(37)40(49)46-24-29-8-4-3-7-28(29)21-33(46)26-44-17-19-53-20-18-44/h3-16,22-23,33,48,51-52H,17-21,24-26,42H2,1-2H3/p-1/t33-/m0/s1.
What are the key properties of 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate?
4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate has a molecular weight of 715.83 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl-[5-[5-(dihydroxyamino)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carbonyl]amino]phenolate is sourced from PubChem (CID 170204443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).