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

C43H52N4O3 — CID 121453278

IUPACN,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C43H52N4O3/c1-6-8-20-45(21-9-7-2)42(49)37-27-40(44(5)31(37)4)38-25-34-19-22-46(41(48)24-32-15-11-10-12-16-32)28-36(34)26-39(38)43(50)47-29-35-18-14-13-17-33(35)23-30(47)3/h10-18,25-27,30H,6-9,19-24,28-29H2,1-5H3/t30-/m1/s1
InChIKeyXCSCAJVINHZTSH-SSEXGKCCSA-N
MW672.91 g/mol
LogP7.76
Rot. Bonds11

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

N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 121453278) has the molecular formula C43H52N4O3 and a molecular weight of 672.91 g/mol. Its IUPAC name is N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
PubChem CID121453278
Molecular FormulaC43H52N4O3
Molecular Weight672.91 g/mol
Exact Mass672.40
IUPAC NameN,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C43H52N4O3/c1-6-8-20-45(21-9-7-2)42(49)37-27-40(44(5)31(37)4)38-25-34-19-22-46(41(48)24-32-15-11-10-12-16-32)28-36(34)26-39(38)43(50)47-29-35-18-14-13-17-33(35)23-30(47)3/h10-18,25-27,30H,6-9,19-24,28-29H2,1-5H3/t30-/m1/s1
InChIKeyXCSCAJVINHZTSH-SSEXGKCCSA-N
XLogP7.76
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.91
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 121453278) is N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C.
What is the InChIKey of N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
The InChIKey is XCSCAJVINHZTSH-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H52N4O3/c1-6-8-20-45(21-9-7-2)42(49)37-27-40(44(5)31(37)4)38-25-34-19-22-46(41(48)24-32-15-11-10-12-16-32)28-36(34)26-39(38)43(50)47-29-35-18-14-13-17-33(35)23-30(47)3/h10-18,25-27,30H,6-9,19-24,28-29H2,1-5H3/t30-/m1/s1.
What are the key properties of N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 672.91 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 121453278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).