5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride

C42H45Cl3N6O4 — CID 87056231

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.Cl.Cl
InChIInChI=1S/C42H43ClN6O4.2ClH/c1-27-37(42(52)49(32-9-11-35(50)12-10-32)33-21-29-14-15-45(2)40(29)44-24-33)23-39(46(27)3)38-22-31(43)8-13-36(38)41(51)48-25-30-7-5-4-6-28(30)20-34(48)26-47-16-18-53-19-17-47;;/h4-13,21-24,34,50H,14-20,25-26H2,1-3H3;2*1H/t34-;;/m0../s1
InChIKeyQFJDDIIERDPXEW-WUJIARFISA-N
MW804.22 g/mol
LogP7.47
Rot. Bonds7

About 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride (PubChem CID 87056231) has the molecular formula C42H45Cl3N6O4 and a molecular weight of 804.22 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride
PubChem CID87056231
Molecular FormulaC42H45Cl3N6O4
Molecular Weight804.22 g/mol
Exact Mass802.26
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.Cl.Cl
InChIInChI=1S/C42H43ClN6O4.2ClH/c1-27-37(42(52)49(32-9-11-35(50)12-10-32)33-21-29-14-15-45(2)40(29)44-24-33)23-39(46(27)3)38-22-31(43)8-13-36(38)41(51)48-25-30-7-5-4-6-28(30)20-34(48)26-47-16-18-53-19-17-47;;/h4-13,21-24,34,50H,14-20,25-26H2,1-3H3;2*1H/t34-;;/m0../s1
InChIKeyQFJDDIIERDPXEW-WUJIARFISA-N
XLogP7.47
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.22
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride 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]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride (CID 87056231) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride.
What is the SMILES notation for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.Cl.Cl.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride?
The InChIKey is QFJDDIIERDPXEW-WUJIARFISA-N. The full InChI is InChI=1S/C42H43ClN6O4.2ClH/c1-27-37(42(52)49(32-9-11-35(50)12-10-32)33-21-29-14-15-45(2)40(29)44-24-33)23-39(46(27)3)38-22-31(43)8-13-36(38)41(51)48-25-30-7-5-4-6-28(30)20-34(48)26-47-16-18-53-19-17-47;;/h4-13,21-24,34,50H,14-20,25-26H2,1-3H3;2*1H/t34-;;/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]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride?
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride has a molecular weight of 804.22 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 87056231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).