N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide

C42H42N4O6 — CID 112500236

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCCO3)n1C
InChIInChI=1S/C42H42N4O6/c1-28-35(42(49)46(31-10-4-3-5-11-31)32-12-14-34(47)15-13-32)23-38(43(28)2)36-24-39-40(52-21-20-51-39)25-37(36)41(48)45-26-30-9-7-6-8-29(30)22-33(45)27-44-16-18-50-19-17-44/h3-15,23-25,33,47H,16-22,26-27H2,1-2H3/t33-/m0/s1
InChIKeyXHEBKWQUILMDSZ-XIFFEERXSA-N
MW698.82 g/mol
LogP6.36
Rot. Bonds7

About N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide

N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide (PubChem CID 112500236) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide
PubChem CID112500236
Molecular FormulaC42H42N4O6
Molecular Weight698.82 g/mol
Exact Mass698.31
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCCO3)n1C
InChIInChI=1S/C42H42N4O6/c1-28-35(42(49)46(31-10-4-3-5-11-31)32-12-14-34(47)15-13-32)23-38(43(28)2)36-24-39-40(52-21-20-51-39)25-37(36)41(48)45-26-30-9-7-6-8-29(30)22-33(45)27-44-16-18-50-19-17-44/h3-15,23-25,33,47H,16-22,26-27H2,1-2H3/t33-/m0/s1
InChIKeyXHEBKWQUILMDSZ-XIFFEERXSA-N
XLogP6.36
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide (CID 112500236) is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCCO3)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide?
The InChIKey is XHEBKWQUILMDSZ-XIFFEERXSA-N. The full InChI is InChI=1S/C42H42N4O6/c1-28-35(42(49)46(31-10-4-3-5-11-31)32-12-14-34(47)15-13-32)23-38(43(28)2)36-24-39-40(52-21-20-51-39)25-37(36)41(48)45-26-30-9-7-6-8-29(30)22-33(45)27-44-16-18-50-19-17-44/h3-15,23-25,33,47H,16-22,26-27H2,1-2H3/t33-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide has a molecular weight of 698.82 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).