1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide

C34H30ClN5O2 — CID 25113117

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
InChIInChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1
InChIKeyMLZCQGFPFQDFLC-NDEPHWFRSA-N
MW576.10 g/mol
LogP6.34
Rot. Bonds6

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 25113117) has the molecular formula C34H30ClN5O2 and a molecular weight of 576.10 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID25113117
Molecular FormulaC34H30ClN5O2
Molecular Weight576.10 g/mol
Exact Mass575.21
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
InChIInChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1
InChIKeyMLZCQGFPFQDFLC-NDEPHWFRSA-N
XLogP6.34
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 25113117) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide is Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is MLZCQGFPFQDFLC-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 576.10 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 25113117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).