(3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide

C26H31N5O3 — CID 140734054

About (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide

(3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide (PubChem CID 140734054) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide
• PubChem CID: 140734054
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide
• SMILES: C[C@@H](C1CC1)C(C(=O)NCc1ccc(N(C)C)nc1)N1C(=O)N[C@]2(CCc3ccccc32)C1=O
• InChI: InChI=1S/C26H31N5O3/c1-16(18-9-10-18)22(23(32)28-15-17-8-11-21(27-14-17)30(2)3)31-24(33)26(29-25(31)34)13-12-19-6-4-5-7-20(19)26/h4-8,11,14,16,18,22H,9-10,12-13,15H2,1-3H3,(H,28,32)(H,29,34)/t16-,22?,26-/m0/s1
• InChIKey: CYZRERRYWSOXDF-NWAKPOHXSA-N
• XLogP: 2.57
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide?

The IUPAC name of (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide (CID 140734054) is (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide.

What is the SMILES notation for (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide?

The canonical SMILES for (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide is C[C@@H](C1CC1)C(C(=O)NCc1ccc(N(C)C)nc1)N1C(=O)N[C@]2(CCc3ccccc32)C1=O.

What is the InChIKey of (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide?

The InChIKey is CYZRERRYWSOXDF-NWAKPOHXSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16(18-9-10-18)22(23(32)28-15-17-8-11-21(27-14-17)30(2)3)31-24(33)26(29-25(31)34)13-12-19-6-4-5-7-20(19)26/h4-8,11,14,16,18,22H,9-10,12-13,15H2,1-3H3,(H,28,32)(H,29,34)/t16-,22?,26-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide?

(3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide has a molecular weight of 461.57 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide is sourced from PubChem (CID 140734054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).