5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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

C44H47ClN6O4 — CID 112500319

IUPAC5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCCN2CCOCC2)n1C
InChIInChI=1S/C44H47ClN6O4/c1-29-39(44(54)51(34-11-13-37(52)14-12-34)36-24-31-16-18-47(2)42(31)46-27-36)26-41(48(29)3)40-25-33(45)10-15-38(40)43(53)50-28-32-8-5-4-7-30(32)23-35(50)9-6-17-49-19-21-55-22-20-49/h4-5,7-8,10-15,24-27,35,52H,6,9,16-23,28H2,1-3H3/t35-/m1/s1
InChIKeyKEQRXQKBTNLQSN-PGUFJCEWSA-N
MW759.35 g/mol
LogP7.40
Rot. Bonds9

About 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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

5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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 (PubChem CID 112500319) has the molecular formula C44H47ClN6O4 and a molecular weight of 759.35 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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.

Molecular Properties

Compound Name5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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
PubChem CID112500319
Molecular FormulaC44H47ClN6O4
Molecular Weight759.35 g/mol
Exact Mass758.33
IUPAC Name5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCCN2CCOCC2)n1C
InChIInChI=1S/C44H47ClN6O4/c1-29-39(44(54)51(34-11-13-37(52)14-12-34)36-24-31-16-18-47(2)42(31)46-27-36)26-41(48(29)3)40-25-33(45)10-15-38(40)43(53)50-28-32-8-5-4-7-30(32)23-35(50)9-6-17-49-19-21-55-22-20-49/h4-5,7-8,10-15,24-27,35,52H,6,9,16-23,28H2,1-3H3/t35-/m1/s1
InChIKeyKEQRXQKBTNLQSN-PGUFJCEWSA-N
XLogP7.40
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.35
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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?
The IUPAC name of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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 (CID 112500319) is 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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.
What is the SMILES notation for 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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?
The canonical SMILES for 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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 is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCCN2CCOCC2)n1C.
What is the InChIKey of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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?
The InChIKey is KEQRXQKBTNLQSN-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H47ClN6O4/c1-29-39(44(54)51(34-11-13-37(52)14-12-34)36-24-31-16-18-47(2)42(31)46-27-36)26-41(48(29)3)40-25-33(45)10-15-38(40)43(53)50-28-32-8-5-4-7-30(32)23-35(50)9-6-17-49-19-21-55-22-20-49/h4-5,7-8,10-15,24-27,35,52H,6,9,16-23,28H2,1-3H3/t35-/m1/s1.
What are the key properties of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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?
5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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 has a molecular weight of 759.35 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-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 is sourced from PubChem (CID 112500319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).