N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H29ClN4O6 — CID 91615455

IUPACN-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCN(C(=O)Nc1ccc(OCC(O)CO)cc1Cl)C2
InChIInChI=1S/C27H29ClN4O6/c1-37-25-5-3-2-4-24(25)30-26(35)29-19-7-6-18-14-32(11-10-17(18)12-19)27(36)31-23-9-8-21(13-22(23)28)38-16-20(34)15-33/h2-9,12-13,20,33-34H,10-11,14-16H2,1H3,(H,31,36)(H2,29,30,35)
InChIKeySICDJVOCHNWVDS-UHFFFAOYSA-N
MW541.00 g/mol
LogP4.31
Rot. Bonds8

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

N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 91615455) has the molecular formula C27H29ClN4O6 and a molecular weight of 541.00 g/mol. Its IUPAC name is N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID91615455
Molecular FormulaC27H29ClN4O6
Molecular Weight541.00 g/mol
Exact Mass540.18
IUPAC NameN-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCN(C(=O)Nc1ccc(OCC(O)CO)cc1Cl)C2
InChIInChI=1S/C27H29ClN4O6/c1-37-25-5-3-2-4-24(25)30-26(35)29-19-7-6-18-14-32(11-10-17(18)12-19)27(36)31-23-9-8-21(13-22(23)28)38-16-20(34)15-33/h2-9,12-13,20,33-34H,10-11,14-16H2,1H3,(H,31,36)(H2,29,30,35)
InChIKeySICDJVOCHNWVDS-UHFFFAOYSA-N
XLogP4.31
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 91565311
N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 91509829
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 16730325
N-(3-chloro-2-methoxyphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86870043
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
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
5-bromo-N-(2-methoxyphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 166611442
1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 969986
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 91615455) is N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccccc1NC(=O)Nc1ccc2c(c1)CCN(C(=O)Nc1ccc(OCC(O)CO)cc1Cl)C2.
What is the InChIKey of N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SICDJVOCHNWVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6/c1-37-25-5-3-2-4-24(25)30-26(35)29-19-7-6-18-14-32(11-10-17(18)12-19)27(36)31-23-9-8-21(13-22(23)28)38-16-20(34)15-33/h2-9,12-13,20,33-34H,10-11,14-16H2,1H3,(H,31,36)(H2,29,30,35).
What are the key properties of N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 541.00 g/mol, XLogP of 4.31, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 91615455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).