1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone

C26H36N4O4 — CID 71758832

About 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone

1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone (PubChem CID 71758832) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone
• PubChem CID: 71758832
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone
• SMILES: COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)CN2CCOCC2)C1
• InChI: InChI=1S/C26H36N4O4/c1-27-21-11-19(33-2)5-6-20(21)24-25(27)22(14-31)29(12-18-3-4-18)15-26(24)16-30(17-26)23(32)13-28-7-9-34-10-8-28/h5-6,11,18,22,31H,3-4,7-10,12-17H2,1-2H3/t22-/m0/s1
• InChIKey: FICFXEPYQMSOPP-QFIPXVFZSA-N
• XLogP: 1.36
• TPSA: 70.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone?

The IUPAC name of 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone (CID 71758832) is 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone.

What is the SMILES notation for 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone?

The canonical SMILES for 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone is COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)CN2CCOCC2)C1.

What is the InChIKey of 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone?

The InChIKey is FICFXEPYQMSOPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-27-21-11-19(33-2)5-6-20(21)24-25(27)22(14-31)29(12-18-3-4-18)15-26(24)16-30(17-26)23(32)13-28-7-9-34-10-8-28/h5-6,11,18,22,31H,3-4,7-10,12-17H2,1-2H3/t22-/m0/s1.

What are the key properties of 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone?

1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone has a molecular weight of 468.60 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 71758832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).