9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one

C18H29N5O — CID 97281170

About 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one

9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97281170) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97281170
• Molecular Formula: C18H29N5O
• Molecular Weight: 331.46 g/mol
• Exact Mass: 331.24
• IUPAC Name: 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CN1CC[C@H](N2CC3(CCC2=O)CCN(Cc2cnc[nH]2)CC3)C1
• InChI: InChI=1S/C18H29N5O/c1-21-7-3-16(12-21)23-13-18(4-2-17(23)24)5-8-22(9-6-18)11-15-10-19-14-20-15/h10,14,16H,2-9,11-13H2,1H3,(H,19,20)/t16-/m0/s1
• InChIKey: QHJIXWBJDVQRTD-INIZCTEOSA-N
• XLogP: 1.32
• TPSA: 55.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.46
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97281170) is 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one is CN1CC[C@H](N2CC3(CCC2=O)CCN(Cc2cnc[nH]2)CC3)C1.

What is the InChIKey of 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is QHJIXWBJDVQRTD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N5O/c1-21-7-3-16(12-21)23-13-18(4-2-17(23)24)5-8-22(9-6-18)11-15-10-19-14-20-15/h10,14,16H,2-9,11-13H2,1H3,(H,19,20)/t16-/m0/s1.

What are the key properties of 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one?

9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 331.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97281170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).