N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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

C44H44N4O6 — CID 71696478

IUPACN-(4-hydroxyphenyl)-N-(4-methylphenyl)-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
SMILESCc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1
InChIInChI=1S/C44H44N4O6/c1-29-9-11-32(12-10-29)48(33-13-15-35(49)16-14-33)44(51)38-23-40(46-17-5-4-8-39(38)46)36-24-41-42(54-28-53-41)25-37(36)43(50)47-26-31-7-3-2-6-30(31)22-34(47)27-45-18-20-52-21-19-45/h2-3,6-7,9-16,23-25,34,49H,4-5,8,17-22,26-28H2,1H3/t34-/m0/s1
InChIKeyQUGHPCQVWVBKGY-UMSFTDKQSA-N
MW724.86 g/mol
LogP7.11
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-hydroxyphenyl)-N-(4-methylphenyl)-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 71696478) has the molecular formula C44H44N4O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-hydroxyphenyl)-N-(4-methylphenyl)-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 CID71696478
Molecular FormulaC44H44N4O6
Molecular Weight724.86 g/mol
Exact Mass724.33
IUPAC NameN-(4-hydroxyphenyl)-N-(4-methylphenyl)-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
SMILESCc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1
InChIInChI=1S/C44H44N4O6/c1-29-9-11-32(12-10-29)48(33-13-15-35(49)16-14-33)44(51)38-23-40(46-17-5-4-8-39(38)46)36-24-41-42(54-28-53-41)25-37(36)43(50)47-26-31-7-3-2-6-30(31)22-34(47)27-45-18-20-52-21-19-45/h2-3,6-7,9-16,23-25,34,49H,4-5,8,17-22,26-28H2,1H3/t34-/m0/s1
InChIKeyQUGHPCQVWVBKGY-UMSFTDKQSA-N
XLogP7.11
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-hydroxyphenyl)-N-(4-methylphenyl)-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 71696478) is N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-hydroxyphenyl)-N-(4-methylphenyl)-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-hydroxyphenyl)-N-(4-methylphenyl)-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 Cc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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 QUGHPCQVWVBKGY-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H44N4O6/c1-29-9-11-32(12-10-29)48(33-13-15-35(49)16-14-33)44(51)38-23-40(46-17-5-4-8-39(38)46)36-24-41-42(54-28-53-41)25-37(36)43(50)47-26-31-7-3-2-6-30(31)22-34(47)27-45-18-20-52-21-19-45/h2-3,6-7,9-16,23-25,34,49H,4-5,8,17-22,26-28H2,1H3/t34-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-hydroxyphenyl)-N-(4-methylphenyl)-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 724.86 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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 71696478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).