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

C42H41ClN6O3 — CID 112500315

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnc3c(ccn3C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C42H41ClN6O3/c1-28-37(42(51)49(33-11-5-4-6-12-33)34-22-30-15-16-45(2)40(30)44-25-34)24-39(46(28)3)38-23-32(43)13-14-36(38)41(50)48-26-31-10-8-7-9-29(31)21-35(48)27-47-17-19-52-20-18-47/h4-16,22-25,35H,17-21,26-27H2,1-3H3/t35-/m0/s1
InChIKeyPNNGJIKMNMNJHR-DHUJRADRSA-N
MW713.28 g/mol
LogP7.42
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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide (PubChem CID 112500315) has the molecular formula C42H41ClN6O3 and a molecular weight of 713.28 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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide
PubChem CID112500315
Molecular FormulaC42H41ClN6O3
Molecular Weight713.28 g/mol
Exact Mass712.29
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnc3c(ccn3C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C42H41ClN6O3/c1-28-37(42(51)49(33-11-5-4-6-12-33)34-22-30-15-16-45(2)40(30)44-25-34)24-39(46(28)3)38-23-32(43)13-14-36(38)41(50)48-26-31-10-8-7-9-29(31)21-35(48)27-47-17-19-52-20-18-47/h4-16,22-25,35H,17-21,26-27H2,1-3H3/t35-/m0/s1
InChIKeyPNNGJIKMNMNJHR-DHUJRADRSA-N
XLogP7.42
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.28
LogP ≤ 57.42
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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide (CID 112500315) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2cnc3c(ccn3C)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-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide?
The InChIKey is PNNGJIKMNMNJHR-DHUJRADRSA-N. The full InChI is InChI=1S/C42H41ClN6O3/c1-28-37(42(51)49(33-11-5-4-6-12-33)34-22-30-15-16-45(2)40(30)44-25-34)24-39(46(28)3)38-23-32(43)13-14-36(38)41(50)48-26-31-10-8-7-9-29(31)21-35(48)27-47-17-19-52-20-18-47/h4-16,22-25,35H,17-21,26-27H2,1-3H3/t35-/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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide has a molecular weight of 713.28 g/mol, XLogP of 7.42, 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-methylpyrrolo[2,3-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).