N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide

C24H27N3O3 — CID 163629809

IUPACN-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide
SMILESC=C(C(N)=O)n1ccc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C24H27N3O3/c1-14(21(25)28)27-6-5-18-19(3-2-4-20(18)23(27)30)22(29)26-13-24-10-15-7-16(11-24)9-17(8-15)12-24/h2-6,15-17H,1,7-13H2,(H2,25,28)(H,26,29)
InChIKeyHVCJMJUTEQLPEQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.90
Rot. Bonds5

About N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide

N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide (PubChem CID 163629809) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide
PubChem CID163629809
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide
SMILESC=C(C(N)=O)n1ccc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C24H27N3O3/c1-14(21(25)28)27-6-5-18-19(3-2-4-20(18)23(27)30)22(29)26-13-24-10-15-7-16(11-24)9-17(8-15)12-24/h2-6,15-17H,1,7-13H2,(H2,25,28)(H,26,29)
InChIKeyHVCJMJUTEQLPEQ-UHFFFAOYSA-N
XLogP2.90
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide (CID 163629809) is N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide is C=C(C(N)=O)n1ccc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide?
The InChIKey is HVCJMJUTEQLPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-14(21(25)28)27-6-5-18-19(3-2-4-20(18)23(27)30)22(29)26-13-24-10-15-7-16(11-24)9-17(8-15)12-24/h2-6,15-17H,1,7-13H2,(H2,25,28)(H,26,29).
What are the key properties of N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide?
N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 163629809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).