N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C33H39N3O3 — CID 20600707

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCN1CCCC1CNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(C)c1ccccc1
InChIInChI=1S/C33H39N3O3/c1-3-35-19-10-15-28(35)22-34-32(37)31-30-17-16-29(39-23-25-11-6-4-7-12-25)21-27(30)18-20-36(31)33(38)24(2)26-13-8-5-9-14-26/h4-9,11-14,16-17,21,24,28,31H,3,10,15,18-20,22-23H2,1-2H3,(H,34,37)
InChIKeySJPBYUQSDKVZQC-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.10
Rot. Bonds9

About N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 20600707) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID20600707
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCN1CCCC1CNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(C)c1ccccc1
InChIInChI=1S/C33H39N3O3/c1-3-35-19-10-15-28(35)22-34-32(37)31-30-17-16-29(39-23-25-11-6-4-7-12-25)21-27(30)18-20-36(31)33(38)24(2)26-13-8-5-9-14-26/h4-9,11-14,16-17,21,24,28,31H,3,10,15,18-20,22-23H2,1-2H3,(H,34,37)
InChIKeySJPBYUQSDKVZQC-UHFFFAOYSA-N
XLogP5.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 20600707) is N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCN1CCCC1CNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(C)c1ccccc1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is SJPBYUQSDKVZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-3-35-19-10-15-28(35)22-34-32(37)31-30-17-16-29(39-23-25-11-6-4-7-12-25)21-27(30)18-20-36(31)33(38)24(2)26-13-8-5-9-14-26/h4-9,11-14,16-17,21,24,28,31H,3,10,15,18-20,22-23H2,1-2H3,(H,34,37).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 20600707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).