N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C33H30N6O3 — CID 146573255

IUPACN-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC=CC(=O)Nc1ccc2c(Cc3nc(C(=O)Nc4cccc(C)c4)c4n3CCN(C(=O)c3ccc[nH]3)C4)cccc2c1
InChIInChI=1S/C33H30N6O3/c1-3-30(40)35-25-12-13-26-22(18-25)8-5-9-23(26)19-29-37-31(32(41)36-24-10-4-7-21(2)17-24)28-20-38(15-16-39(28)29)33(42)27-11-6-14-34-27/h3-14,17-18,34H,1,15-16,19-20H2,2H3,(H,35,40)(H,36,41)
InChIKeyKWZYKBOUZGVFFV-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.30
Rot. Bonds7

About N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 146573255) has the molecular formula C33H30N6O3 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID146573255
Molecular FormulaC33H30N6O3
Molecular Weight558.64 g/mol
Exact Mass558.24
IUPAC NameN-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC=CC(=O)Nc1ccc2c(Cc3nc(C(=O)Nc4cccc(C)c4)c4n3CCN(C(=O)c3ccc[nH]3)C4)cccc2c1
InChIInChI=1S/C33H30N6O3/c1-3-30(40)35-25-12-13-26-22(18-25)8-5-9-23(26)19-29-37-31(32(41)36-24-10-4-7-21(2)17-24)28-20-38(15-16-39(28)29)33(42)27-11-6-14-34-27/h3-14,17-18,34H,1,15-16,19-20H2,2H3,(H,35,40)(H,36,41)
InChIKeyKWZYKBOUZGVFFV-UHFFFAOYSA-N
XLogP5.30
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 146573255) is N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is C=CC(=O)Nc1ccc2c(Cc3nc(C(=O)Nc4cccc(C)c4)c4n3CCN(C(=O)c3ccc[nH]3)C4)cccc2c1.
What is the InChIKey of N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is KWZYKBOUZGVFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O3/c1-3-30(40)35-25-12-13-26-22(18-25)8-5-9-23(26)19-29-37-31(32(41)36-24-10-4-7-21(2)17-24)28-20-38(15-16-39(28)29)33(42)27-11-6-14-34-27/h3-14,17-18,34H,1,15-16,19-20H2,2H3,(H,35,40)(H,36,41).
What are the key properties of N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[[6-(prop-2-enoylamino)naphthalen-1-yl]methyl]-7-(1H-pyrrole-2-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 146573255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).