N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide

C41H42N4O5 — CID 112500261

IUPACN-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CCNC(=O)COc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C41H42N4O5/c1-27-22-30-10-8-9-11-31(30)25-45(27)41(49)35-19-14-29(20-21-42-39(47)26-50-34-12-6-5-7-13-34)23-37(35)38-24-36(28(2)43(38)3)40(48)44(4)32-15-17-33(46)18-16-32/h5-19,23-24,27,46H,20-22,25-26H2,1-4H3,(H,42,47)/t27-/m1/s1
InChIKeyMGXRTNWEKWKUAD-HHHXNRCGSA-N
MW670.81 g/mol
LogP6.31
Rot. Bonds10

About N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide (PubChem CID 112500261) has the molecular formula C41H42N4O5 and a molecular weight of 670.81 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide
PubChem CID112500261
Molecular FormulaC41H42N4O5
Molecular Weight670.81 g/mol
Exact Mass670.32
IUPAC NameN-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CCNC(=O)COc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C41H42N4O5/c1-27-22-30-10-8-9-11-31(30)25-45(27)41(49)35-19-14-29(20-21-42-39(47)26-50-34-12-6-5-7-13-34)23-37(35)38-24-36(28(2)43(38)3)40(48)44(4)32-15-17-33(46)18-16-32/h5-19,23-24,27,46H,20-22,25-26H2,1-4H3,(H,42,47)/t27-/m1/s1
InChIKeyMGXRTNWEKWKUAD-HHHXNRCGSA-N
XLogP6.31
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide (CID 112500261) is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CCNC(=O)COc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide?
The InChIKey is MGXRTNWEKWKUAD-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H42N4O5/c1-27-22-30-10-8-9-11-31(30)25-45(27)41(49)35-19-14-29(20-21-42-39(47)26-50-34-12-6-5-7-13-34)23-37(35)38-24-36(28(2)43(38)3)40(48)44(4)32-15-17-33(46)18-16-32/h5-19,23-24,27,46H,20-22,25-26H2,1-4H3,(H,42,47)/t27-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 670.81 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).