7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C31H34N6O4 — CID 142523001

IUPAC7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC=CC(=O)Nc1cccc2c(-c3nc(C(=O)NC4CCOCC4)c4n3CCN(C(=O)C3(C)CC=CN3)C4)cccc12
InChIInChI=1S/C31H34N6O4/c1-3-26(38)34-24-10-5-7-21-22(24)8-4-9-23(21)28-35-27(29(39)33-20-11-17-41-18-12-20)25-19-36(15-16-37(25)28)30(40)31(2)13-6-14-32-31/h3-10,14,20,32H,1,11-13,15-19H2,2H3,(H,33,39)(H,34,38)
InChIKeyDUQSTFNPORLKJD-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.34
Rot. Bonds6

About 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 142523001) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID142523001
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC=CC(=O)Nc1cccc2c(-c3nc(C(=O)NC4CCOCC4)c4n3CCN(C(=O)C3(C)CC=CN3)C4)cccc12
InChIInChI=1S/C31H34N6O4/c1-3-26(38)34-24-10-5-7-21-22(24)8-4-9-23(21)28-35-27(29(39)33-20-11-17-41-18-12-20)25-19-36(15-16-37(25)28)30(40)31(2)13-6-14-32-31/h3-10,14,20,32H,1,11-13,15-19H2,2H3,(H,33,39)(H,34,38)
InChIKeyDUQSTFNPORLKJD-UHFFFAOYSA-N
XLogP3.34
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 142523001) is 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is C=CC(=O)Nc1cccc2c(-c3nc(C(=O)NC4CCOCC4)c4n3CCN(C(=O)C3(C)CC=CN3)C4)cccc12.
What is the InChIKey of 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is DUQSTFNPORLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-3-26(38)34-24-10-5-7-21-22(24)8-4-9-23(21)28-35-27(29(39)33-20-11-17-41-18-12-20)25-19-36(15-16-37(25)28)30(40)31(2)13-6-14-32-31/h3-10,14,20,32H,1,11-13,15-19H2,2H3,(H,33,39)(H,34,38).
What are the key properties of 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-1,3-dihydropyrrole-2-carbonyl)-N-(oxan-4-yl)-3-[5-(prop-2-enoylamino)naphthalen-1-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 142523001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).