N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide

C32H34N4O3 — CID 118930792

IUPACN-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3nccc4ccccc34)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C32H34N4O3/c1-32(2,3)35-31(38)36-17-15-27-25(22-9-7-10-24(18-22)39-4)13-12-23(28(27)20-36)19-34-30(37)29-26-11-6-5-8-21(26)14-16-33-29/h5-14,16,18H,15,17,19-20H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyYENDNBGZJSCYIV-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.71
Rot. Bonds5

About N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide

N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide (PubChem CID 118930792) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide
PubChem CID118930792
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC NameN-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3nccc4ccccc34)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C32H34N4O3/c1-32(2,3)35-31(38)36-17-15-27-25(22-9-7-10-24(18-22)39-4)13-12-23(28(27)20-36)19-34-30(37)29-26-11-6-5-8-21(26)14-16-33-29/h5-14,16,18H,15,17,19-20H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyYENDNBGZJSCYIV-UHFFFAOYSA-N
XLogP5.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide (CID 118930792) is N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3nccc4ccccc34)c3c2CCN(C(=O)NC(C)(C)C)C3)c1.
What is the InChIKey of N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
The InChIKey is YENDNBGZJSCYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-32(2,3)35-31(38)36-17-15-27-25(22-9-7-10-24(18-22)39-4)13-12-23(28(27)20-36)19-34-30(37)29-26-11-6-5-8-21(26)14-16-33-29/h5-14,16,18H,15,17,19-20H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(tert-butylcarbamoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 118930792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).