5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide

C45H45ClN6O3 — CID 112500225

IUPAC5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)cn2C2CC2)CC1
InChIInChI=1S/C45H45ClN6O3/c1-47-19-21-49(22-20-47)29-38-23-30-5-3-4-6-32(30)27-51(38)45(55)40-15-7-34(46)26-41(40)43-25-33(28-50(43)35-8-9-35)44(54)52(36-10-13-39(53)14-11-36)37-12-16-42-31(24-37)17-18-48(42)2/h3-7,10-18,24-26,28,35,38,53H,8-9,19-23,27,29H2,1-2H3/t38-/m0/s1
InChIKeyRDXPSTLPLKLMJG-LHEWISCISA-N
MW753.35 g/mol
LogP8.13
Rot. Bonds8

About 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide

5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide (PubChem CID 112500225) has the molecular formula C45H45ClN6O3 and a molecular weight of 753.35 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide
PubChem CID112500225
Molecular FormulaC45H45ClN6O3
Molecular Weight753.35 g/mol
Exact Mass752.32
IUPAC Name5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)cn2C2CC2)CC1
InChIInChI=1S/C45H45ClN6O3/c1-47-19-21-49(22-20-47)29-38-23-30-5-3-4-6-32(30)27-51(38)45(55)40-15-7-34(46)26-41(40)43-25-33(28-50(43)35-8-9-35)44(54)52(36-10-13-39(53)14-11-36)37-12-16-42-31(24-37)17-18-48(42)2/h3-7,10-18,24-26,28,35,38,53H,8-9,19-23,27,29H2,1-2H3/t38-/m0/s1
InChIKeyRDXPSTLPLKLMJG-LHEWISCISA-N
XLogP8.13
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.35
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide (CID 112500225) is 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)cn2C2CC2)CC1.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
The InChIKey is RDXPSTLPLKLMJG-LHEWISCISA-N. The full InChI is InChI=1S/C45H45ClN6O3/c1-47-19-21-49(22-20-47)29-38-23-30-5-3-4-6-32(30)27-51(38)45(55)40-15-7-34(46)26-41(40)43-25-33(28-50(43)35-8-9-35)44(54)52(36-10-13-39(53)14-11-36)37-12-16-42-31(24-37)17-18-48(42)2/h3-7,10-18,24-26,28,35,38,53H,8-9,19-23,27,29H2,1-2H3/t38-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide has a molecular weight of 753.35 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-cyclopropyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).