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

C43H41ClN4O6 — CID 71696545

IUPACN-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccc(O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C43H41ClN4O6/c44-30-8-10-31(11-9-30)48(32-12-14-34(49)15-13-32)43(51)37-22-39(46-16-4-3-7-38(37)46)35-23-40-41(54-27-53-40)24-36(35)42(50)47-25-29-6-2-1-5-28(29)21-33(47)26-45-17-19-52-20-18-45/h1-2,5-6,8-15,22-24,33,49H,3-4,7,16-21,25-27H2/t33-/m0/s1
InChIKeyPWLUHTFLJLNXRK-XIFFEERXSA-N
MW745.28 g/mol
LogP7.46
Rot. Bonds7

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

N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71696545) has the molecular formula C43H41ClN4O6 and a molecular weight of 745.28 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71696545
Molecular FormulaC43H41ClN4O6
Molecular Weight745.28 g/mol
Exact Mass744.27
IUPAC NameN-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccc(O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C43H41ClN4O6/c44-30-8-10-31(11-9-30)48(32-12-14-34(49)15-13-32)43(51)37-22-39(46-16-4-3-7-38(37)46)35-23-40-41(54-27-53-40)24-36(35)42(50)47-25-29-6-2-1-5-28(29)21-33(47)26-45-17-19-52-20-18-45/h1-2,5-6,8-15,22-24,33,49H,3-4,7,16-21,25-27H2/t33-/m0/s1
InChIKeyPWLUHTFLJLNXRK-XIFFEERXSA-N
XLogP7.46
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.28
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Related Compounds

S-55746
CID 71654876
3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 155543367
15,16-Dimethoxy-11,19-bis(2-morpholin-4-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
CID 162650735
16-Chloro-11,19-bis(2-morpholin-4-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
CID 162663427
US9120791, Example 10
CID 71695645
US9120791, Example 14
CID 71695710
US9120791, Example 15
CID 71695712
US9120791, Example 16
CID 71695714
US9120791, Example 17
CID 71695778
US9120791, Example 40
CID 71695788
US9120791, Example 35
CID 71695846
US9120791, Example 32
CID 71696030

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71696545) is N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccc(O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is PWLUHTFLJLNXRK-XIFFEERXSA-N. The full InChI is InChI=1S/C43H41ClN4O6/c44-30-8-10-31(11-9-30)48(32-12-14-34(49)15-13-32)43(51)37-22-39(46-16-4-3-7-38(37)46)35-23-40-41(54-27-53-40)24-36(35)42(50)47-25-29-6-2-1-5-28(29)21-33(47)26-45-17-19-52-20-18-45/h1-2,5-6,8-15,22-24,33,49H,3-4,7,16-21,25-27H2/t33-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 745.28 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71696545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).