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

C45H44ClN5O4 — CID 91827651

IUPAC3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2cc(N(C(=O)c3cc(-c4cc(Cl)ccc4C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C45H44ClN5O4/c1-47-19-17-31-25-35(12-16-41(31)47)51(34-10-13-37(52)14-11-34)45(54)40-27-43(49-18-5-4-8-42(40)49)39-26-33(46)9-15-38(39)44(53)50-28-32-7-3-2-6-30(32)24-36(50)29-48-20-22-55-23-21-48/h2-3,6-7,9-17,19,25-27,36,52H,4-5,8,18,20-24,28-29H2,1H3/t36-/m0/s1
InChIKeyPJUAZOILWQCDCF-BHVANESWSA-N
MW754.33 g/mol
LogP8.22
Rot. Bonds7

About 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-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-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 91827651) has the molecular formula C45H44ClN5O4 and a molecular weight of 754.33 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-hydroxyphenyl)-N-(1-methylindol-5-yl)-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-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID91827651
Molecular FormulaC45H44ClN5O4
Molecular Weight754.33 g/mol
Exact Mass753.31
IUPAC Name3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2cc(N(C(=O)c3cc(-c4cc(Cl)ccc4C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C45H44ClN5O4/c1-47-19-17-31-25-35(12-16-41(31)47)51(34-10-13-37(52)14-11-34)45(54)40-27-43(49-18-5-4-8-42(40)49)39-26-33(46)9-15-38(39)44(53)50-28-32-7-3-2-6-30(32)24-36(50)29-48-20-22-55-23-21-48/h2-3,6-7,9-17,19,25-27,36,52H,4-5,8,18,20-24,28-29H2,1H3/t36-/m0/s1
InChIKeyPJUAZOILWQCDCF-BHVANESWSA-N
XLogP8.22
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.33
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-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-hydroxyphenyl)-N-(1-methylindol-5-yl)-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-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 91827651) is 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-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-hydroxyphenyl)-N-(1-methylindol-5-yl)-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-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cn1ccc2cc(N(C(=O)c3cc(-c4cc(Cl)ccc4C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(O)cc3)ccc21.
What is the InChIKey of 3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is PJUAZOILWQCDCF-BHVANESWSA-N. The full InChI is InChI=1S/C45H44ClN5O4/c1-47-19-17-31-25-35(12-16-41(31)47)51(34-10-13-37(52)14-11-34)45(54)40-27-43(49-18-5-4-8-42(40)49)39-26-33(46)9-15-38(39)44(53)50-28-32-7-3-2-6-30(32)24-36(50)29-48-20-22-55-23-21-48/h2-3,6-7,9-17,19,25-27,36,52H,4-5,8,18,20-24,28-29H2,1H3/t36-/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-hydroxyphenyl)-N-(1-methylindol-5-yl)-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-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 754.33 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 91827651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).