N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

C28H31N5O2 — CID 155310816

About N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 155310816) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• PubChem CID: 155310816
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(C3=CC[C@@H](C(=O)N4CCCC4)CC3)c3c(N)nccc3n2C)cc1
• InChI: InChI=1S/C28H31N5O2/c1-3-23(34)31-21-12-10-19(11-13-21)26-24(25-22(32(26)2)14-15-30-27(25)29)18-6-8-20(9-7-18)28(35)33-16-4-5-17-33/h3,6,10-15,20H,1,4-5,7-9,16-17H2,2H3,(H2,29,30)(H,31,34)/t20-/m1/s1
• InChIKey: YELOSALTWLODTR-HXUWFJFHSA-N
• XLogP: 4.75
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (CID 155310816) is N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(C3=CC[C@@H](C(=O)N4CCCC4)CC3)c3c(N)nccc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The InChIKey is YELOSALTWLODTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-3-23(34)31-21-12-10-19(11-13-21)26-24(25-22(32(26)2)14-15-30-27(25)29)18-6-8-20(9-7-18)28(35)33-16-4-5-17-33/h3,6,10-15,20H,1,4-5,7-9,16-17H2,2H3,(H2,29,30)(H,31,34)/t20-/m1/s1.

What are the key properties of N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 469.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155310816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).