N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C28H36ClN5O4 — CID 67167903

About N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 67167903) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• PubChem CID: 67167903
• Molecular Formula: C28H36ClN5O4
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.25
• IUPAC Name: N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• SMILES: CC1(C)CN(CC(=O)N2CCC(C(C)(C)O)CC2)C(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
• InChI: InChI=1S/C28H36ClN5O4/c1-27(2)16-34(14-24(35)33-9-6-17(7-10-33)28(3,4)37)23(15-38-27)26(36)32-21-12-18(29)11-20-19-5-8-30-13-22(19)31-25(20)21/h5,8,11-13,17,23,31,37H,6-7,9-10,14-16H2,1-4H3,(H,32,36)
• InChIKey: UYEXDTNPNBSPFN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 67167903) is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

What is the SMILES notation for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The canonical SMILES for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCC(C(C)(C)O)CC2)C(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.

What is the InChIKey of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The InChIKey is UYEXDTNPNBSPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-27(2)16-34(14-24(35)33-9-6-17(7-10-33)28(3,4)37)23(15-38-27)26(36)32-21-12-18(29)11-20-19-5-8-30-13-22(19)31-25(20)21/h5,8,11-13,17,23,31,37H,6-7,9-10,14-16H2,1-4H3,(H,32,36).

What are the key properties of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 542.08 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 67167903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).