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

C43H43ClN6O3 — CID 112500223

IUPAC5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-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)cn2C)CC1
InChIInChI=1S/C43H43ClN6O3/c1-45-18-20-48(21-19-45)28-36-22-29-6-4-5-7-31(29)27-49(36)43(53)38-14-8-33(44)25-39(38)41-24-32(26-47(41)3)42(52)50(34-9-12-37(51)13-10-34)35-11-15-40-30(23-35)16-17-46(40)2/h4-17,23-26,36,51H,18-22,27-28H2,1-3H3/t36-/m0/s1
InChIKeyLCBUYGUZOBEVET-BHVANESWSA-N
MW727.31 g/mol
LogP7.34
Rot. Bonds7

About 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-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]-N-(4-hydroxyphenyl)-1-methyl-N-(1-methylindol-5-yl)pyrrole-3-carboxamide (PubChem CID 112500223) has the molecular formula C43H43ClN6O3 and a molecular weight of 727.31 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]-N-(4-hydroxyphenyl)-1-methyl-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]-N-(4-hydroxyphenyl)-1-methyl-N-(1-methylindol-5-yl)pyrrole-3-carboxamide
PubChem CID112500223
Molecular FormulaC43H43ClN6O3
Molecular Weight727.31 g/mol
Exact Mass726.31
IUPAC Name5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-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)cn2C)CC1
InChIInChI=1S/C43H43ClN6O3/c1-45-18-20-48(21-19-45)28-36-22-29-6-4-5-7-31(29)27-49(36)43(53)38-14-8-33(44)25-39(38)41-24-32(26-47(41)3)42(52)50(34-9-12-37(51)13-10-34)35-11-15-40-30(23-35)16-17-46(40)2/h4-17,23-26,36,51H,18-22,27-28H2,1-3H3/t36-/m0/s1
InChIKeyLCBUYGUZOBEVET-BHVANESWSA-N
XLogP7.34
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.31
LogP ≤ 57.34
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]-N-(4-hydroxyphenyl)-1-methyl-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]-N-(4-hydroxyphenyl)-1-methyl-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]-N-(4-hydroxyphenyl)-1-methyl-N-(1-methylindol-5-yl)pyrrole-3-carboxamide (CID 112500223) is 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-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]-N-(4-hydroxyphenyl)-1-methyl-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]-N-(4-hydroxyphenyl)-1-methyl-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)cn2C)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]-N-(4-hydroxyphenyl)-1-methyl-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
The InChIKey is LCBUYGUZOBEVET-BHVANESWSA-N. The full InChI is InChI=1S/C43H43ClN6O3/c1-45-18-20-48(21-19-45)28-36-22-29-6-4-5-7-31(29)27-49(36)43(53)38-14-8-33(44)25-39(38)41-24-32(26-47(41)3)42(52)50(34-9-12-37(51)13-10-34)35-11-15-40-30(23-35)16-17-46(40)2/h4-17,23-26,36,51H,18-22,27-28H2,1-3H3/t36-/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]-N-(4-hydroxyphenyl)-1-methyl-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]-N-(4-hydroxyphenyl)-1-methyl-N-(1-methylindol-5-yl)pyrrole-3-carboxamide has a molecular weight of 727.31 g/mol, XLogP of 7.34, 7 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]-N-(4-hydroxyphenyl)-1-methyl-N-(1-methylindol-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).