N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H29ClN4O6 — CID 91565311

IUPACN-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)Nc2ccc(OCCO)cc2Cl)C3)cc(OC)c1
InChIInChI=1S/C27H29ClN4O6/c1-36-22-12-20(13-23(14-22)37-2)30-26(34)29-19-4-3-18-16-32(8-7-17(18)11-19)27(35)31-25-6-5-21(15-24(25)28)38-10-9-33/h3-6,11-15,33H,7-10,16H2,1-2H3,(H,31,35)(H2,29,30,34)
InChIKeyDCVYHDJECVLUQV-UHFFFAOYSA-N
MW541.00 g/mol
LogP4.96
Rot. Bonds8

About N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 91565311) has the molecular formula C27H29ClN4O6 and a molecular weight of 541.00 g/mol. Its IUPAC name is N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID91565311
Molecular FormulaC27H29ClN4O6
Molecular Weight541.00 g/mol
Exact Mass540.18
IUPAC NameN-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)Nc2ccc(OCCO)cc2Cl)C3)cc(OC)c1
InChIInChI=1S/C27H29ClN4O6/c1-36-22-12-20(13-23(14-22)37-2)30-26(34)29-19-4-3-18-16-32(8-7-17(18)11-19)27(35)31-25-6-5-21(15-24(25)28)38-10-9-33/h3-6,11-15,33H,7-10,16H2,1-2H3,(H,31,35)(H2,29,30,34)
InChIKeyDCVYHDJECVLUQV-UHFFFAOYSA-N
XLogP4.96
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 91615455
N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 91509829
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034921
N-(3-chloro-2-methoxyphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86870043
CID 87746669
CID 87746669
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 91565311) is N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)Nc2ccc(OCCO)cc2Cl)C3)cc(OC)c1.
What is the InChIKey of N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DCVYHDJECVLUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6/c1-36-22-12-20(13-23(14-22)37-2)30-26(34)29-19-4-3-18-16-32(8-7-17(18)11-19)27(35)31-25-6-5-21(15-24(25)28)38-10-9-33/h3-6,11-15,33H,7-10,16H2,1-2H3,(H,31,35)(H2,29,30,34).
What are the key properties of N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 541.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 91565311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).