[6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine

C28H39N5O4 — CID 68923120

About [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine

[6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine (PubChem CID 68923120) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine
• PubChem CID: 68923120
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine
• SMILES: CNC.Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(NC(=O)O)n4)CC3)noc12
• InChI: InChI=1S/C26H32N4O4.C2H7N/c1-17-23(33-16-19-5-6-19)10-8-21-22(29-34-25(17)21)9-7-18-11-13-30(14-12-18)15-20-3-2-4-24(27-20)28-26(31)32;1-3-2/h2-4,8,10,18-19H,5-7,9,11-16H2,1H3,(H,27,28)(H,31,32);3H,1-2H3
• InChIKey: FHEVDGFMPZEIHW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine?

The IUPAC name of [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine (CID 68923120) is [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine.

What is the SMILES notation for [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine?

The canonical SMILES for [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine is CNC.Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(NC(=O)O)n4)CC3)noc12.

What is the InChIKey of [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine?

The InChIKey is FHEVDGFMPZEIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4.C2H7N/c1-17-23(33-16-19-5-6-19)10-8-21-22(29-34-25(17)21)9-7-18-11-13-30(14-12-18)15-20-3-2-4-24(27-20)28-26(31)32;1-3-2/h2-4,8,10,18-19H,5-7,9,11-16H2,1H3,(H,27,28)(H,31,32);3H,1-2H3.

What are the key properties of [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine?

[6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine has a molecular weight of 509.65 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamic acid;N-methylmethanamine is sourced from PubChem (CID 68923120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).