N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

C28H31N5O3 — CID 156748894

About N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 156748894) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 156748894
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
• SMILES: C[C@@H]1C=C[C@H](O)[C@](C)(CNCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
• InChI: InChI=1S/C28H31N5O3/c1-18-6-9-24(34)28(2,14-18)17-29-16-21-12-20-8-7-19(11-22(20)31-21)15-30-27(36)23-13-26(35)33-10-4-3-5-25(33)32-23/h3-13,18,24,29,31,34H,14-17H2,1-2H3,(H,30,36)/t18-,24+,28+/m1/s1
• InChIKey: MDXUDUZWRPMQAQ-CLSDQXEYSA-N
• XLogP: 3.16
• TPSA: 111.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (CID 156748894) is N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is C[C@@H]1C=C[C@H](O)[C@](C)(CNCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1.

What is the InChIKey of N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is MDXUDUZWRPMQAQ-CLSDQXEYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18-6-9-24(34)28(2,14-18)17-29-16-21-12-20-8-7-19(11-22(20)31-21)15-30-27(36)23-13-26(35)33-10-4-3-5-25(33)32-23/h3-13,18,24,29,31,34H,14-17H2,1-2H3,(H,30,36)/t18-,24+,28+/m1/s1.

What are the key properties of N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[[(1S,2S,5S)-2-hydroxy-1,5-dimethylcyclohex-3-en-1-yl]methylamino]methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 156748894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).