N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C28H31N5O3 — CID 155132680

About N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 155132680) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 155132680
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@H](C4(C)C=CC=CC4)CC[C@@H]3C#N)cc2C)c(=O)[nH]n1
• InChI: InChI=1S/C28H31N5O3/c1-18-13-21(8-7-20(18)15-22-14-19(2)31-32-27(22)36)26(35)30-17-25(34)33-23(16-29)9-10-24(33)28(3)11-5-4-6-12-28/h4-8,11,13-14,23-24H,9-10,12,15,17H2,1-3H3,(H,30,35)(H,32,36)/t23-,24+,28?/m1/s1
• InChIKey: JXJVYHAXTBXXLY-TYZCMFQESA-N
• XLogP: 3.11
• TPSA: 118.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The IUPAC name of N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 155132680) is N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The canonical SMILES for N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@H](C4(C)C=CC=CC4)CC[C@@H]3C#N)cc2C)c(=O)[nH]n1.

What is the InChIKey of N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is JXJVYHAXTBXXLY-TYZCMFQESA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18-13-21(8-7-20(18)15-22-14-19(2)31-32-27(22)36)26(35)30-17-25(34)33-23(16-29)9-10-24(33)28(3)11-5-4-6-12-28/h4-8,11,13-14,23-24H,9-10,12,15,17H2,1-3H3,(H,30,35)(H,32,36)/t23-,24+,28?/m1/s1.

What are the key properties of N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 485.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 155132680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).