N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide

C43H41N5O3 — CID 121362711

IUPACN-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2-n2cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3ccccc32)CC1
InChIInChI=1S/C43H41N5O3/c1-44-23-25-45(26-24-44)29-35-27-31-11-5-6-12-32(31)28-46(35)42(50)38-16-8-10-18-41(38)47-30-39(37-15-7-9-17-40(37)47)43(51)48(33-13-3-2-4-14-33)34-19-21-36(49)22-20-34/h2-22,30,35,49H,23-29H2,1H3/t35-/m0/s1
InChIKeyPQHSWPBWVYBDOY-DHUJRADRSA-N
MW675.83 g/mol
LogP7.13
Rot. Bonds7

About N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide

N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide (PubChem CID 121362711) has the molecular formula C43H41N5O3 and a molecular weight of 675.83 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide
PubChem CID121362711
Molecular FormulaC43H41N5O3
Molecular Weight675.83 g/mol
Exact Mass675.32
IUPAC NameN-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2-n2cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3ccccc32)CC1
InChIInChI=1S/C43H41N5O3/c1-44-23-25-45(26-24-44)29-35-27-31-11-5-6-12-32(31)28-46(35)42(50)38-16-8-10-18-41(38)47-30-39(37-15-7-9-17-40(37)47)43(51)48(33-13-3-2-4-14-33)34-19-21-36(49)22-20-34/h2-22,30,35,49H,23-29H2,1H3/t35-/m0/s1
InChIKeyPQHSWPBWVYBDOY-DHUJRADRSA-N
XLogP7.13
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide (CID 121362711) is N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2-n2cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3ccccc32)CC1.
What is the InChIKey of N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide?
The InChIKey is PQHSWPBWVYBDOY-DHUJRADRSA-N. The full InChI is InChI=1S/C43H41N5O3/c1-44-23-25-45(26-24-44)29-35-27-31-11-5-6-12-32(31)28-46(35)42(50)38-16-8-10-18-41(38)47-30-39(37-15-7-9-17-40(37)47)43(51)48(33-13-3-2-4-14-33)34-19-21-36(49)22-20-34/h2-22,30,35,49H,23-29H2,1H3/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide?
N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide has a molecular weight of 675.83 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenylindole-3-carboxamide is sourced from PubChem (CID 121362711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).