N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide

About N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide

N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide (PubChem CID 167651594) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide.

Molecular Properties

Compound Name	N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide
PubChem CID	167651594
Molecular Formula	C33H34N8O3
Molecular Weight	590.69 g/mol
Exact Mass	590.28
IUPAC Name	N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide
SMILES	[C-]#[N+]C1(C(=O)NC23CCC(c4nc(-c5ccc(C(=O)Nc6cc(C)ccn6)cc5)c5c(N)nccn45)(CC2)C3)CCOCC1
InChI	InChI=1S/C33H34N8O3/c1-21-7-14-36-24(19-21)38-28(42)23-5-3-22(4-6-23)25-26-27(34)37-15-16-41(26)29(39-25)31-8-10-32(20-31,11-9-31)40-30(43)33(35-2)12-17-44-18-13-33/h3-7,14-16,19H,8-13,17-18,20H2,1H3,(H2,34,37)(H,40,43)(H,36,38,42)
InChIKey	KTFCSJBFQCPMTE-UHFFFAOYSA-N
XLogP	4.47
TPSA	140.89 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide?

The IUPAC name of N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide (CID 167651594) is N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide.

What is the SMILES notation for N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide?

The canonical SMILES for N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide is [C-]#[N+]C1(C(=O)NC23CCC(c4nc(-c5ccc(C(=O)Nc6cc(C)ccn6)cc5)c5c(N)nccn45)(CC2)C3)CCOCC1.

What is the InChIKey of N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide?

The InChIKey is KTFCSJBFQCPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-21-7-14-36-24(19-21)38-28(42)23-5-3-22(4-6-23)25-26-27(34)37-15-16-41(26)29(39-25)31-8-10-32(20-31,11-9-31)40-30(43)33(35-2)12-17-44-18-13-33/h3-7,14-16,19H,8-13,17-18,20H2,1H3,(H2,34,37)(H,40,43)(H,36,38,42).

What are the key properties of N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide?

N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-4-isocyanooxane-4-carboxamide is sourced from PubChem (CID 167651594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).