N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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

C46H47N5O9S — CID 165155868

IUPACN-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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
SMILESCS(=O)(=O)NC(=O)c1cccc(CN(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)c1
InChIInChI=1S/C46H47N5O9S/c1-61(56,57)47-44(53)32-10-6-7-30(21-32)26-50(34-12-14-36(52)15-13-34)46(55)39-23-41(49-16-5-4-11-40(39)49)37-24-42-43(60-29-59-42)25-38(37)45(54)51-27-33-9-3-2-8-31(33)22-35(51)28-48-17-19-58-20-18-48/h2-3,6-10,12-15,21,23-25,35,52H,4-5,11,16-20,22,26-29H2,1H3,(H,47,53)/t35-/m0/s1
InChIKeyWLMWBXNRGRGTRD-DHUJRADRSA-N
MW845.98 g/mol
LogP5.36
Rot. Bonds10

About N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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 165155868) has the molecular formula C46H47N5O9S and a molecular weight of 845.98 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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 CID165155868
Molecular FormulaC46H47N5O9S
Molecular Weight845.98 g/mol
Exact Mass845.31
IUPAC NameN-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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
SMILESCS(=O)(=O)NC(=O)c1cccc(CN(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)c1
InChIInChI=1S/C46H47N5O9S/c1-61(56,57)47-44(53)32-10-6-7-30(21-32)26-50(34-12-14-36(52)15-13-34)46(55)39-23-41(49-16-5-4-11-40(39)49)37-24-42-43(60-29-59-42)25-38(37)45(54)51-27-33-9-3-2-8-31(33)22-35(51)28-48-17-19-58-20-18-48/h2-3,6-10,12-15,21,23-25,35,52H,4-5,11,16-20,22,26-29H2,1H3,(H,47,53)/t35-/m0/s1
InChIKeyWLMWBXNRGRGTRD-DHUJRADRSA-N
XLogP5.36
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.98
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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 165155868) is N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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 CS(=O)(=O)NC(=O)c1cccc(CN(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)c1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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 WLMWBXNRGRGTRD-DHUJRADRSA-N. The full InChI is InChI=1S/C46H47N5O9S/c1-61(56,57)47-44(53)32-10-6-7-30(21-32)26-50(34-12-14-36(52)15-13-34)46(55)39-23-41(49-16-5-4-11-40(39)49)37-24-42-43(60-29-59-42)25-38(37)45(54)51-27-33-9-3-2-8-31(33)22-35(51)28-48-17-19-58-20-18-48/h2-3,6-10,12-15,21,23-25,35,52H,4-5,11,16-20,22,26-29H2,1H3,(H,47,53)/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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 845.98 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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 165155868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).