N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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

C39H39FN6O6 — CID 112500321

IUPACN-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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
SMILESCc1c(C(=O)N(c2ccc(O)c(F)c2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C39H39FN6O6/c1-24-30(39(49)46(29-19-41-42(2)21-29)27-8-9-35(47)33(40)15-27)16-34(43(24)3)31-17-36-37(52-23-51-36)18-32(31)38(48)45-20-26-7-5-4-6-25(26)14-28(45)22-44-10-12-50-13-11-44/h4-9,15-19,21,28,47H,10-14,20,22-23H2,1-3H3/t28-/m0/s1
InChIKeyJBDMSZFIJIEAIF-NDEPHWFRSA-N
MW706.78 g/mol
LogP5.19
Rot. Bonds7

About N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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

N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 112500321) has the molecular formula C39H39FN6O6 and a molecular weight of 706.78 g/mol. Its IUPAC name is N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 NameN-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 CID112500321
Molecular FormulaC39H39FN6O6
Molecular Weight706.78 g/mol
Exact Mass706.29
IUPAC NameN-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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
SMILESCc1c(C(=O)N(c2ccc(O)c(F)c2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C39H39FN6O6/c1-24-30(39(49)46(29-19-41-42(2)21-29)27-8-9-35(47)33(40)15-27)16-34(43(24)3)31-17-36-37(52-23-51-36)18-32(31)38(48)45-20-26-7-5-4-6-25(26)14-28(45)22-44-10-12-50-13-11-44/h4-9,15-19,21,28,47H,10-14,20,22-23H2,1-3H3/t28-/m0/s1
InChIKeyJBDMSZFIJIEAIF-NDEPHWFRSA-N
XLogP5.19
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-55746
CID 71654876
3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 155543367
US9120791, Example 10
CID 71695645
US9120791, Example 14
CID 71695710
US9120791, Example 15
CID 71695712
US9120791, Example 16
CID 71695714
US9120791, Example 17
CID 71695778
US9120791, Example 35
CID 71695846
US9120791, Example 76
CID 71695964
US9120791, Example 32
CID 71696030
US9120791, Example 87
CID 71696166
US9120791, Example 39
CID 71696224

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 112500321) is N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 Cc1c(C(=O)N(c2ccc(O)c(F)c2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C.
What is the InChIKey of N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 JBDMSZFIJIEAIF-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H39FN6O6/c1-24-30(39(49)46(29-19-41-42(2)21-29)27-8-9-35(47)33(40)15-27)16-34(43(24)3)31-17-36-37(52-23-51-36)18-32(31)38(48)45-20-26-7-5-4-6-25(26)14-28(45)22-44-10-12-50-13-11-44/h4-9,15-19,21,28,47H,10-14,20,22-23H2,1-3H3/t28-/m0/s1.
What are the key properties of N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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?
N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 706.78 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-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 112500321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).