9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O5 — CID 155847690

About 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847690) has the molecular formula C23H29F6N3O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847690
• Molecular Formula: C23H29F6N3O5
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.20
• IUPAC Name: 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CC3)CC2)N1Cc1ccncc1
• InChI: InChI=1S/C19H27N3O.2C2HF3O2/c23-18-4-8-19(22(18)15-17-5-10-20-11-6-17)7-1-12-21(13-9-19)14-16-2-3-16;2*3-2(4,5)1(6)7/h5-6,10-11,16H,1-4,7-9,12-15H2;2*(H,6,7)
• InChIKey: OKAJDUGMPPBTNZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155847690) is 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CC3)CC2)N1Cc1ccncc1.

What is the InChIKey of 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OKAJDUGMPPBTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.2C2HF3O2/c23-18-4-8-19(22(18)15-17-5-10-20-11-6-17)7-1-12-21(13-9-19)14-16-2-3-16;2*3-2(4,5)1(6)7/h5-6,10-11,16H,1-4,7-9,12-15H2;2*(H,6,7).

What are the key properties of 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).