1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide

C27H26N6O2 — CID 11956166

IUPAC1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide
SMILESNc1nccc2ccc(C(=O)N[C@@H](C(=O)N3CCN(c4ccncc4)CC3)c3ccccc3)cc12
InChIInChI=1S/C27H26N6O2/c28-25-23-18-21(7-6-19(23)8-13-30-25)26(34)31-24(20-4-2-1-3-5-20)27(35)33-16-14-32(15-17-33)22-9-11-29-12-10-22/h1-13,18,24H,14-17H2,(H2,28,30)(H,31,34)/t24-/m1/s1
InChIKeyMOHMVPZBVFUXAG-XMMPIXPASA-N
MW466.55 g/mol
LogP3.03
Rot. Bonds5

About 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide

1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide (PubChem CID 11956166) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide
PubChem CID11956166
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide
SMILESNc1nccc2ccc(C(=O)N[C@@H](C(=O)N3CCN(c4ccncc4)CC3)c3ccccc3)cc12
InChIInChI=1S/C27H26N6O2/c28-25-23-18-21(7-6-19(23)8-13-30-25)26(34)31-24(20-4-2-1-3-5-20)27(35)33-16-14-32(15-17-33)22-9-11-29-12-10-22/h1-13,18,24H,14-17H2,(H2,28,30)(H,31,34)/t24-/m1/s1
InChIKeyMOHMVPZBVFUXAG-XMMPIXPASA-N
XLogP3.03
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide?
The IUPAC name of 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide (CID 11956166) is 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide.
What is the SMILES notation for 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide?
The canonical SMILES for 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide is Nc1nccc2ccc(C(=O)N[C@@H](C(=O)N3CCN(c4ccncc4)CC3)c3ccccc3)cc12.
What is the InChIKey of 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide?
The InChIKey is MOHMVPZBVFUXAG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26N6O2/c28-25-23-18-21(7-6-19(23)8-13-30-25)26(34)31-24(20-4-2-1-3-5-20)27(35)33-16-14-32(15-17-33)22-9-11-29-12-10-22/h1-13,18,24H,14-17H2,(H2,28,30)(H,31,34)/t24-/m1/s1.
What are the key properties of 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide?
1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 11956166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).