3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C45H46Cl2N4O4 — CID 168969719

IUPAC3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n3c2CCCC3)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C45H46Cl2N4O4/c1-30-32(10-7-12-43(30)54-2)27-50(36-16-13-34(46)14-17-36)45(53)40-26-42(49-19-6-5-11-41(40)49)39-25-35(47)15-18-38(39)44(52)51-28-33-9-4-3-8-31(33)24-37(51)29-48-20-22-55-23-21-48/h3-4,7-10,12-18,25-26,37H,5-6,11,19-24,27-29H2,1-2H3/t37-/m0/s1
InChIKeySDJKYWJMIXUPHP-QNGWXLTQSA-N
MW777.79 g/mol
LogP8.86
Rot. Bonds9

About 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 168969719) has the molecular formula C45H46Cl2N4O4 and a molecular weight of 777.79 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID168969719
Molecular FormulaC45H46Cl2N4O4
Molecular Weight777.79 g/mol
Exact Mass776.29
IUPAC Name3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n3c2CCCC3)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C45H46Cl2N4O4/c1-30-32(10-7-12-43(30)54-2)27-50(36-16-13-34(46)14-17-36)45(53)40-26-42(49-19-6-5-11-41(40)49)39-25-35(47)15-18-38(39)44(52)51-28-33-9-4-3-8-31(33)24-37(51)29-48-20-22-55-23-21-48/h3-4,7-10,12-18,25-26,37H,5-6,11,19-24,27-29H2,1-2H3/t37-/m0/s1
InChIKeySDJKYWJMIXUPHP-QNGWXLTQSA-N
XLogP8.86
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.79
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 168969719) is 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n3c2CCCC3)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is SDJKYWJMIXUPHP-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H46Cl2N4O4/c1-30-32(10-7-12-43(30)54-2)27-50(36-16-13-34(46)14-17-36)45(53)40-26-42(49-19-6-5-11-41(40)49)39-25-35(47)15-18-38(39)44(52)51-28-33-9-4-3-8-31(33)24-37(51)29-48-20-22-55-23-21-48/h3-4,7-10,12-18,25-26,37H,5-6,11,19-24,27-29H2,1-2H3/t37-/m0/s1.
What are the key properties of 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 777.79 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 168969719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).