N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide

C44H54N4O4 — CID 121453512

IUPACN,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2COC)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C44H54N4O4/c1-6-8-20-46(21-9-7-2)43(50)38-27-41(45(4)31(38)3)39-25-34-19-22-47(42(49)23-32-15-11-10-12-16-32)28-36(34)26-40(39)44(51)48-29-35-18-14-13-17-33(35)24-37(48)30-52-5/h10-18,25-27,37H,6-9,19-24,28-30H2,1-5H3/t37-/m0/s1
InChIKeyVERFIXDMHVCDPB-QNGWXLTQSA-N
MW702.94 g/mol
LogP7.38
Rot. Bonds13

About N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide

N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 121453512) has the molecular formula C44H54N4O4 and a molecular weight of 702.94 g/mol. Its IUPAC name is N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID121453512
Molecular FormulaC44H54N4O4
Molecular Weight702.94 g/mol
Exact Mass702.41
IUPAC NameN,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2COC)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C44H54N4O4/c1-6-8-20-46(21-9-7-2)43(50)38-27-41(45(4)31(38)3)39-25-34-19-22-47(42(49)23-32-15-11-10-12-16-32)28-36(34)26-40(39)44(51)48-29-35-18-14-13-17-33(35)24-37(48)30-52-5/h10-18,25-27,37H,6-9,19-24,28-30H2,1-5H3/t37-/m0/s1
InChIKeyVERFIXDMHVCDPB-QNGWXLTQSA-N
XLogP7.38
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (CID 121453512) is N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2COC)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C.
What is the InChIKey of N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is VERFIXDMHVCDPB-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H54N4O4/c1-6-8-20-46(21-9-7-2)43(50)38-27-41(45(4)31(38)3)39-25-34-19-22-47(42(49)23-32-15-11-10-12-16-32)28-36(34)26-40(39)44(51)48-29-35-18-14-13-17-33(35)24-37(48)30-52-5/h10-18,25-27,37H,6-9,19-24,28-30H2,1-5H3/t37-/m0/s1.
What are the key properties of N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?
N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 702.94 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 121453512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).