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

C43H38N4O6 — CID 121362678

IUPACN-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide
SMILESO=C(c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c2ccccc12)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C43H38N4O6/c48-34-16-14-32(15-17-34)47(31-10-2-1-3-11-31)43(50)37-27-46(38-13-7-6-12-35(37)38)39-24-41-40(52-28-53-41)23-36(39)42(49)45-25-30-9-5-4-8-29(30)22-33(45)26-44-18-20-51-21-19-44/h1-17,23-24,27,33,48H,18-22,25-26,28H2/t33-/m0/s1
InChIKeyMJENUBGOWRBORP-XIFFEERXSA-N
MW706.80 g/mol
LogP6.94
Rot. Bonds7

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

N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide (PubChem CID 121362678) has the molecular formula C43H38N4O6 and a molecular weight of 706.80 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide
PubChem CID121362678
Molecular FormulaC43H38N4O6
Molecular Weight706.80 g/mol
Exact Mass706.28
IUPAC NameN-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide
SMILESO=C(c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c2ccccc12)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C43H38N4O6/c48-34-16-14-32(15-17-34)47(31-10-2-1-3-11-31)43(50)37-27-46(38-13-7-6-12-35(37)38)39-24-41-40(52-28-53-41)23-36(39)42(49)45-25-30-9-5-4-8-29(30)22-33(45)26-44-18-20-51-21-19-44/h1-17,23-24,27,33,48H,18-22,25-26,28H2/t33-/m0/s1
InChIKeyMJENUBGOWRBORP-XIFFEERXSA-N
XLogP6.94
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide (CID 121362678) is N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide is O=C(c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c2ccccc12)N(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide?
The InChIKey is MJENUBGOWRBORP-XIFFEERXSA-N. The full InChI is InChI=1S/C43H38N4O6/c48-34-16-14-32(15-17-34)47(31-10-2-1-3-11-31)43(50)37-27-46(38-13-7-6-12-35(37)38)39-24-41-40(52-28-53-41)23-36(39)42(49)45-25-30-9-5-4-8-29(30)22-33(45)26-44-18-20-51-21-19-44/h1-17,23-24,27,33,48H,18-22,25-26,28H2/t33-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide?
N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide has a molecular weight of 706.80 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylindole-3-carboxamide is sourced from PubChem (CID 121362678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).