1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide

C37H31N5O3 — CID 121362709

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C37H31N5O3/c38-23-29-22-25-10-4-5-11-26(25)24-40(29)36(44)32-15-7-9-17-34(32)42-33-16-8-6-14-31(33)35(39-42)37(45)41(27-12-2-1-3-13-27)28-18-20-30(43)21-19-28/h1-21,29,43H,22-24,38H2/t29-/m0/s1
InChIKeyRZMWOJWSNNKLCM-LJAQVGFWSA-N
MW593.69 g/mol
LogP6.24
Rot. Bonds6

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide (PubChem CID 121362709) has the molecular formula C37H31N5O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide
PubChem CID121362709
Molecular FormulaC37H31N5O3
Molecular Weight593.69 g/mol
Exact Mass593.24
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C37H31N5O3/c38-23-29-22-25-10-4-5-11-26(25)24-40(29)36(44)32-15-7-9-17-34(32)42-33-16-8-6-14-31(33)35(39-42)37(45)41(27-12-2-1-3-13-27)28-18-20-30(43)21-19-28/h1-21,29,43H,22-24,38H2/t29-/m0/s1
InChIKeyRZMWOJWSNNKLCM-LJAQVGFWSA-N
XLogP6.24
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide (CID 121362709) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide?
The InChIKey is RZMWOJWSNNKLCM-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H31N5O3/c38-23-29-22-25-10-4-5-11-26(25)24-40(29)36(44)32-15-7-9-17-34(32)42-33-16-8-6-14-31(33)35(39-42)37(45)41(27-12-2-1-3-13-27)28-18-20-30(43)21-19-28/h1-21,29,43H,22-24,38H2/t29-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide has a molecular weight of 593.69 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-phenylindazole-3-carboxamide is sourced from PubChem (CID 121362709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).