5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide

C38H39ClN6O3 — CID 154021451

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C38H39ClN6O3/c1-26-34(38(47)45(30-11-5-4-6-12-30)32-22-40-41(2)24-32)21-36(42(26)3)35-20-29(39)13-14-33(35)37(46)44-23-28-10-8-7-9-27(28)19-31(44)25-43-15-17-48-18-16-43/h4-14,20-22,24,31H,15-19,23,25H2,1-3H3/t31-/m0/s1
InChIKeySIRPWJCMWCDAIM-HKBQPEDESA-N
MW663.22 g/mol
LogP6.27
Rot. Bonds7

About 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide (PubChem CID 154021451) has the molecular formula C38H39ClN6O3 and a molecular weight of 663.22 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
PubChem CID154021451
Molecular FormulaC38H39ClN6O3
Molecular Weight663.22 g/mol
Exact Mass662.28
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C38H39ClN6O3/c1-26-34(38(47)45(30-11-5-4-6-12-30)32-22-40-41(2)24-32)21-36(42(26)3)35-20-29(39)13-14-33(35)37(46)44-23-28-10-8-7-9-27(28)19-31(44)25-43-15-17-48-18-16-43/h4-14,20-22,24,31H,15-19,23,25H2,1-3H3/t31-/m0/s1
InChIKeySIRPWJCMWCDAIM-HKBQPEDESA-N
XLogP6.27
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide (CID 154021451) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
The InChIKey is SIRPWJCMWCDAIM-HKBQPEDESA-N. The full InChI is InChI=1S/C38H39ClN6O3/c1-26-34(38(47)45(30-11-5-4-6-12-30)32-22-40-41(2)24-32)21-36(42(26)3)35-20-29(39)13-14-33(35)37(46)44-23-28-10-8-7-9-27(28)19-31(44)25-43-15-17-48-18-16-43/h4-14,20-22,24,31H,15-19,23,25H2,1-3H3/t31-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide has a molecular weight of 663.22 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 154021451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).