N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C34H44N4O4 — CID 163910767

IUPACN-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOC(CC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)N)c1ccccc1
InChIInChI=1S/C34H44N4O4/c1-24(2)37(25(3)35)20-18-36-34(40)33-30-16-15-29(42-23-26-11-7-5-8-12-26)21-28(30)17-19-38(33)32(39)22-31(41-4)27-13-9-6-10-14-27/h5-16,21,24-25,31,33H,17-20,22-23,35H2,1-4H3,(H,36,40)
InChIKeyQRWRZFJRNHXRCI-UHFFFAOYSA-N
MW572.75 g/mol
LogP4.60
Rot. Bonds13

About N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 163910767) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID163910767
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC NameN-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOC(CC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)N)c1ccccc1
InChIInChI=1S/C34H44N4O4/c1-24(2)37(25(3)35)20-18-36-34(40)33-30-16-15-29(42-23-26-11-7-5-8-12-26)21-28(30)17-19-38(33)32(39)22-31(41-4)27-13-9-6-10-14-27/h5-16,21,24-25,31,33H,17-20,22-23,35H2,1-4H3,(H,36,40)
InChIKeyQRWRZFJRNHXRCI-UHFFFAOYSA-N
XLogP4.60
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 163910767) is N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is COC(CC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)N)c1ccccc1.
What is the InChIKey of N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QRWRZFJRNHXRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-24(2)37(25(3)35)20-18-36-34(40)33-30-16-15-29(42-23-26-11-7-5-8-12-26)21-28(30)17-19-38(33)32(39)22-31(41-4)27-13-9-6-10-14-27/h5-16,21,24-25,31,33H,17-20,22-23,35H2,1-4H3,(H,36,40).
What are the key properties of N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 572.75 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 163910767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).