6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride

C40H37Cl2N5O3 — CID 135184638

IUPAC6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1ccc2n1CCNC2C(=O)N(c1ccc(O)cc1)c1ccc2c(ccn2C)c1.Cl
InChIInChI=1S/C40H36ClN5O3.ClH/c1-25-21-26-5-3-4-6-28(26)24-45(25)39(48)33-13-7-29(41)23-34(33)36-15-16-37-38(42-18-20-44(36)37)40(49)46(30-8-11-32(47)12-9-30)31-10-14-35-27(22-31)17-19-43(35)2;/h3-17,19,22-23,25,38,42,47H,18,20-21,24H2,1-2H3;1H/t25-,38?;/m1./s1
InChIKeyYCARMJCREGKPTM-KGARITDOSA-N
MW706.67 g/mol
LogP8.02
Rot. Bonds5

About 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride

6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride (PubChem CID 135184638) has the molecular formula C40H37Cl2N5O3 and a molecular weight of 706.67 g/mol. Its IUPAC name is 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride
PubChem CID135184638
Molecular FormulaC40H37Cl2N5O3
Molecular Weight706.67 g/mol
Exact Mass705.23
IUPAC Name6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1ccc2n1CCNC2C(=O)N(c1ccc(O)cc1)c1ccc2c(ccn2C)c1.Cl
InChIInChI=1S/C40H36ClN5O3.ClH/c1-25-21-26-5-3-4-6-28(26)24-45(25)39(48)33-13-7-29(41)23-34(33)36-15-16-37-38(42-18-20-44(36)37)40(49)46(30-8-11-32(47)12-9-30)31-10-14-35-27(22-31)17-19-43(35)2;/h3-17,19,22-23,25,38,42,47H,18,20-21,24H2,1-2H3;1H/t25-,38?;/m1./s1
InChIKeyYCARMJCREGKPTM-KGARITDOSA-N
XLogP8.02
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.67
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride?
The IUPAC name of 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride (CID 135184638) is 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride?
The canonical SMILES for 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride is C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1ccc2n1CCNC2C(=O)N(c1ccc(O)cc1)c1ccc2c(ccn2C)c1.Cl.
What is the InChIKey of 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride?
The InChIKey is YCARMJCREGKPTM-KGARITDOSA-N. The full InChI is InChI=1S/C40H36ClN5O3.ClH/c1-25-21-26-5-3-4-6-28(26)24-45(25)39(48)33-13-7-29(41)23-34(33)36-15-16-37-38(42-18-20-44(36)37)40(49)46(30-8-11-32(47)12-9-30)31-10-14-35-27(22-31)17-19-43(35)2;/h3-17,19,22-23,25,38,42,47H,18,20-21,24H2,1-2H3;1H/t25-,38?;/m1./s1.
What are the key properties of 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride?
6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride has a molecular weight of 706.67 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 135184638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).