N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide

C42H42N4O3 — CID 121453431

IUPACN,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n1C
InChIInChI=1S/C42H42N4O3/c1-28-21-31-15-11-12-16-33(31)27-46(28)42(49)38-24-34-26-45(40(47)22-30-13-7-5-8-14-30)20-19-32(34)23-37(38)39-25-36(29(2)43(39)3)41(48)44(4)35-17-9-6-10-18-35/h5-18,23-25,28H,19-22,26-27H2,1-4H3/t28-/m1/s1
InChIKeyRQDHKMJWQRSSMA-MUUNZHRXSA-N
MW650.82 g/mol
LogP6.99
Rot. Bonds6

About N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide

N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (PubChem CID 121453431) has the molecular formula C42H42N4O3 and a molecular weight of 650.82 g/mol. Its IUPAC name is N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
PubChem CID121453431
Molecular FormulaC42H42N4O3
Molecular Weight650.82 g/mol
Exact Mass650.33
IUPAC NameN,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n1C
InChIInChI=1S/C42H42N4O3/c1-28-21-31-15-11-12-16-33(31)27-46(28)42(49)38-24-34-26-45(40(47)22-30-13-7-5-8-14-30)20-19-32(34)23-37(38)39-25-36(29(2)43(39)3)41(48)44(4)35-17-9-6-10-18-35/h5-18,23-25,28H,19-22,26-27H2,1-4H3/t28-/m1/s1
InChIKeyRQDHKMJWQRSSMA-MUUNZHRXSA-N
XLogP6.99
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
The IUPAC name of N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (CID 121453431) is N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n1C.
What is the InChIKey of N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
The InChIKey is RQDHKMJWQRSSMA-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H42N4O3/c1-28-21-31-15-11-12-16-33(31)27-46(28)42(49)38-24-34-26-45(40(47)22-30-13-7-5-8-14-30)20-19-32(34)23-37(38)39-25-36(29(2)43(39)3)41(48)44(4)35-17-9-6-10-18-35/h5-18,23-25,28H,19-22,26-27H2,1-4H3/t28-/m1/s1.
What are the key properties of N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide has a molecular weight of 650.82 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 121453431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).