(6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide

C28H27ClN8O — CID 11606169

IUPAC(6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide
SMILESNc1nccc2c1CC[C@@H](C(=O)N[C@@H](Cc1ccccc1)c1nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]1)C2
InChIInChI=1S/C28H27ClN8O/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/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18-,22+/m1/s1
InChIKeyICSJXVUUSDNFIJ-GCJKJVERSA-N
MW527.03 g/mol
LogP4.37
Rot. Bonds6

About (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide

(6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide (PubChem CID 11606169) has the molecular formula C28H27ClN8O and a molecular weight of 527.03 g/mol. Its IUPAC name is (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide
PubChem CID11606169
Molecular FormulaC28H27ClN8O
Molecular Weight527.03 g/mol
Exact Mass526.20
IUPAC Name(6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide
SMILESNc1nccc2c1CC[C@@H](C(=O)N[C@@H](Cc1ccccc1)c1nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]1)C2
InChIInChI=1S/C28H27ClN8O/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/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18-,22+/m1/s1
InChIKeyICSJXVUUSDNFIJ-GCJKJVERSA-N
XLogP4.37
TPSA151.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide (CID 11606169) is (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide is Nc1nccc2c1CC[C@@H](C(=O)N[C@@H](Cc1ccccc1)c1nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]1)C2.
What is the InChIKey of (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is ICSJXVUUSDNFIJ-GCJKJVERSA-N. The full InChI is InChI=1S/C28H27ClN8O/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/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18-,22+/m1/s1.
What are the key properties of (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide?
(6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 527.03 g/mol, XLogP of 4.37, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 11606169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).