N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine

C29H39N5O2 — CID 11755291

About N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine

N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine (PubChem CID 11755291) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine.

Molecular Properties

• Compound Name: N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine
• PubChem CID: 11755291
• Molecular Formula: C29H39N5O2
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.31
• IUPAC Name: N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine
• SMILES: CN(Cc1ccc(OC[C@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)nc1)C1CCCCC1
• InChI: InChI=1S/C29H39N5O2/c1-32(24-7-3-2-4-8-24)18-22-12-14-28(30-17-22)35-21-23-11-13-25-20-34(16-15-33(25)19-23)29-26-9-5-6-10-27(26)36-31-29/h5-6,9-10,12,14,17,23-25H,2-4,7-8,11,13,15-16,18-21H2,1H3/t23-,25-/m0/s1
• InChIKey: PVBOLKWECWAKHD-ZCYQVOJMSA-N
• XLogP: 4.97
• TPSA: 57.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine?

The IUPAC name of N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine (CID 11755291) is N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine.

What is the SMILES notation for N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine?

The canonical SMILES for N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine is CN(Cc1ccc(OC[C@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)nc1)C1CCCCC1.

What is the InChIKey of N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine?

The InChIKey is PVBOLKWECWAKHD-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-32(24-7-3-2-4-8-24)18-22-12-14-28(30-17-22)35-21-23-11-13-25-20-34(16-15-33(25)19-23)29-26-9-5-6-10-27(26)36-31-29/h5-6,9-10,12,14,17,23-25H,2-4,7-8,11,13,15-16,18-21H2,1H3/t23-,25-/m0/s1.

What are the key properties of N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine?

N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine has a molecular weight of 489.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]-N-methylcyclohexanamine is sourced from PubChem (CID 11755291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).