N-(3-fluoro-4-methylphenyl)-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

C44H43FN4O6 — CID 71696547

IUPACN-(3-fluoro-4-methylphenyl)-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
SMILESCc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1F
InChIInChI=1S/C44H43FN4O6/c1-28-9-10-32(21-38(28)45)49(31-11-13-34(50)14-12-31)44(52)37-22-40(47-15-5-4-8-39(37)47)35-23-41-42(55-27-54-41)24-36(35)43(51)48-25-30-7-3-2-6-29(30)20-33(48)26-46-16-18-53-19-17-46/h2-3,6-7,9-14,21-24,33,50H,4-5,8,15-20,25-27H2,1H3/t33-/m0/s1
InChIKeyVYVCAEGQFONOLV-XIFFEERXSA-N
MW742.85 g/mol
LogP7.25
Rot. Bonds7

About N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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 71696547) has the molecular formula C44H43FN4O6 and a molecular weight of 742.85 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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 CID71696547
Molecular FormulaC44H43FN4O6
Molecular Weight742.85 g/mol
Exact Mass742.32
IUPAC NameN-(3-fluoro-4-methylphenyl)-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
SMILESCc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1F
InChIInChI=1S/C44H43FN4O6/c1-28-9-10-32(21-38(28)45)49(31-11-13-34(50)14-12-31)44(52)37-22-40(47-15-5-4-8-39(37)47)35-23-41-42(55-27-54-41)24-36(35)43(51)48-25-30-7-3-2-6-29(30)20-33(48)26-46-16-18-53-19-17-46/h2-3,6-7,9-14,21-24,33,50H,4-5,8,15-20,25-27H2,1H3/t33-/m0/s1
InChIKeyVYVCAEGQFONOLV-XIFFEERXSA-N
XLogP7.25
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-fluoro-4-methylphenyl)-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

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 N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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 71696547) is N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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 Cc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-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 VYVCAEGQFONOLV-XIFFEERXSA-N. The full InChI is InChI=1S/C44H43FN4O6/c1-28-9-10-32(21-38(28)45)49(31-11-13-34(50)14-12-31)44(52)37-22-40(47-15-5-4-8-39(37)47)35-23-41-42(55-27-54-41)24-36(35)43(51)48-25-30-7-3-2-6-29(30)20-33(48)26-46-16-18-53-19-17-46/h2-3,6-7,9-14,21-24,33,50H,4-5,8,15-20,25-27H2,1H3/t33-/m0/s1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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 742.85 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-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 71696547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).