1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide

C28H23ClN8O — CID 11562699

IUPAC1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide
SMILESNc1nccc2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
InChIInChI=1S/C28H23ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-11,13-14,22H,12H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t22-/m0/s1
InChIKeyKWHJKKRXFUNBAJ-QFIPXVFZSA-N
MW523.00 g/mol
LogP5.03
Rot. Bonds6

About 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide

1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide (PubChem CID 11562699) has the molecular formula C28H23ClN8O and a molecular weight of 523.00 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide
PubChem CID11562699
Molecular FormulaC28H23ClN8O
Molecular Weight523.00 g/mol
Exact Mass522.17
IUPAC Name1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide
SMILESNc1nccc2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
InChIInChI=1S/C28H23ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-11,13-14,22H,12H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t22-/m0/s1
InChIKeyKWHJKKRXFUNBAJ-QFIPXVFZSA-N
XLogP5.03
TPSA151.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide?
The IUPAC name of 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide (CID 11562699) is 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide?
The canonical SMILES for 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide is Nc1nccc2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12.
What is the InChIKey of 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide?
The InChIKey is KWHJKKRXFUNBAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H23ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-11,13-14,22H,12H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t22-/m0/s1.
What are the key properties of 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide?
1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide has a molecular weight of 523.00 g/mol, XLogP of 5.03, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 11562699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).