3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C45H43ClFN5O3 — CID 71695786

IUPAC3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2ccc(N(C(=O)c3cc(-c4ccccc4C(=O)N4Cc5cccc(Cl)c5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(F)cc3)cc21
InChIInChI=1S/C45H43ClFN5O3/c1-48-20-18-30-12-15-34(26-42(30)48)52(33-16-13-32(47)14-17-33)45(54)39-27-43(50-19-5-4-11-41(39)50)36-8-2-3-9-37(36)44(53)51-28-31-7-6-10-40(46)38(31)25-35(51)29-49-21-23-55-24-22-49/h2-3,6-10,12-18,20,26-27,35H,4-5,11,19,21-25,28-29H2,1H3/t35-/m0/s1
InChIKeyXXBRHMLGXGPBEA-DHUJRADRSA-N
MW756.32 g/mol
LogP8.65
Rot. Bonds7

About 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71695786) has the molecular formula C45H43ClFN5O3 and a molecular weight of 756.32 g/mol. Its IUPAC name is 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71695786
Molecular FormulaC45H43ClFN5O3
Molecular Weight756.32 g/mol
Exact Mass755.30
IUPAC Name3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2ccc(N(C(=O)c3cc(-c4ccccc4C(=O)N4Cc5cccc(Cl)c5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(F)cc3)cc21
InChIInChI=1S/C45H43ClFN5O3/c1-48-20-18-30-12-15-34(26-42(30)48)52(33-16-13-32(47)14-17-33)45(54)39-27-43(50-19-5-4-11-41(39)50)36-8-2-3-9-37(36)44(53)51-28-31-7-6-10-40(46)38(31)25-35(51)29-49-21-23-55-24-22-49/h2-3,6-10,12-18,20,26-27,35H,4-5,11,19,21-25,28-29H2,1H3/t35-/m0/s1
InChIKeyXXBRHMLGXGPBEA-DHUJRADRSA-N
XLogP8.65
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.32
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide 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 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71695786) is 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cn1ccc2ccc(N(C(=O)c3cc(-c4ccccc4C(=O)N4Cc5cccc(Cl)c5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(F)cc3)cc21.
What is the InChIKey of 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is XXBRHMLGXGPBEA-DHUJRADRSA-N. The full InChI is InChI=1S/C45H43ClFN5O3/c1-48-20-18-30-12-15-34(26-42(30)48)52(33-16-13-32(47)14-17-33)45(54)39-27-43(50-19-5-4-11-41(39)50)36-8-2-3-9-37(36)44(53)51-28-31-7-6-10-40(46)38(31)25-35(51)29-49-21-23-55-24-22-49/h2-3,6-10,12-18,20,26-27,35H,4-5,11,19,21-25,28-29H2,1H3/t35-/m0/s1.
What are the key properties of 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 756.32 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-fluorophenyl)-N-(1-methylindol-6-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71695786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).