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

C40H42N6O6 — CID 112500285

IUPAC1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCCn1c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)cc(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)c1C
InChIInChI=1S/C40H42N6O6/c1-4-44-26(2)33(40(49)46(31-21-41-42(3)23-31)29-9-11-32(47)12-10-29)18-36(44)34-19-37-38(52-25-51-37)20-35(34)39(48)45-22-28-8-6-5-7-27(28)17-30(45)24-43-13-15-50-16-14-43/h5-12,18-21,23,30,47H,4,13-17,22,24-25H2,1-3H3/t30-/m0/s1
InChIKeyXJLOYNJOPADPGD-PMERELPUSA-N
MW702.81 g/mol
LogP5.53
Rot. Bonds8

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

1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (PubChem CID 112500285) has the molecular formula C40H42N6O6 and a molecular weight of 702.81 g/mol. Its IUPAC name is 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
PubChem CID112500285
Molecular FormulaC40H42N6O6
Molecular Weight702.81 g/mol
Exact Mass702.32
IUPAC Name1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCCn1c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)cc(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)c1C
InChIInChI=1S/C40H42N6O6/c1-4-44-26(2)33(40(49)46(31-21-41-42(3)23-31)29-9-11-32(47)12-10-29)18-36(44)34-19-37-38(52-25-51-37)20-35(34)39(48)45-22-28-8-6-5-7-27(28)17-30(45)24-43-13-15-50-16-14-43/h5-12,18-21,23,30,47H,4,13-17,22,24-25H2,1-3H3/t30-/m0/s1
InChIKeyXJLOYNJOPADPGD-PMERELPUSA-N
XLogP5.53
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (CID 112500285) is 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide is CCn1c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)cc(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)c1C.
What is the InChIKey of 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The InChIKey is XJLOYNJOPADPGD-PMERELPUSA-N. The full InChI is InChI=1S/C40H42N6O6/c1-4-44-26(2)33(40(49)46(31-21-41-42(3)23-31)29-9-11-32(47)12-10-29)18-36(44)34-19-37-38(52-25-51-37)20-35(34)39(48)45-22-28-8-6-5-7-27(28)17-30(45)24-43-13-15-50-16-14-43/h5-12,18-21,23,30,47H,4,13-17,22,24-25H2,1-3H3/t30-/m0/s1.
What are the key properties of 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide has a molecular weight of 702.81 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-hydroxyphenyl)-2-methyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).