N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide

C44H42FN5O5 — CID 121362770

IUPACN-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide
SMILESCOc1cc(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc(F)cc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O
InChIInChI=1S/C44H42FN5O5/c1-46-19-21-47(22-20-46)27-34-23-29-7-3-4-8-30(29)26-48(34)43(53)37-24-41(52)42(55-2)25-40(37)49-28-38(36-9-5-6-10-39(36)49)44(54)50(32-13-11-31(45)12-14-32)33-15-17-35(51)18-16-33/h3-18,24-25,28,34,51-52H,19-23,26-27H2,1-2H3/t34-/m0/s1
InChIKeyUZOVUBUXXAXYOK-UMSFTDKQSA-N
MW739.85 g/mol
LogP6.98
Rot. Bonds8

About N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide

N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide (PubChem CID 121362770) has the molecular formula C44H42FN5O5 and a molecular weight of 739.85 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide
PubChem CID121362770
Molecular FormulaC44H42FN5O5
Molecular Weight739.85 g/mol
Exact Mass739.32
IUPAC NameN-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide
SMILESCOc1cc(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc(F)cc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O
InChIInChI=1S/C44H42FN5O5/c1-46-19-21-47(22-20-46)27-34-23-29-7-3-4-8-30(29)26-48(34)43(53)37-24-41(52)42(55-2)25-40(37)49-28-38(36-9-5-6-10-39(36)49)44(54)50(32-13-11-31(45)12-14-32)33-15-17-35(51)18-16-33/h3-18,24-25,28,34,51-52H,19-23,26-27H2,1-2H3/t34-/m0/s1
InChIKeyUZOVUBUXXAXYOK-UMSFTDKQSA-N
XLogP6.98
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.85
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide (CID 121362770) is N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide is COc1cc(-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc(F)cc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O.
What is the InChIKey of N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide?
The InChIKey is UZOVUBUXXAXYOK-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H42FN5O5/c1-46-19-21-47(22-20-46)27-34-23-29-7-3-4-8-30(29)26-48(34)43(53)37-24-41(52)42(55-2)25-40(37)49-28-38(36-9-5-6-10-39(36)49)44(54)50(32-13-11-31(45)12-14-32)33-15-17-35(51)18-16-33/h3-18,24-25,28,34,51-52H,19-23,26-27H2,1-2H3/t34-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide?
N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide has a molecular weight of 739.85 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)indole-3-carboxamide is sourced from PubChem (CID 121362770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).