ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate

C35H49N5O3 — CID 144986131

About ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate

ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate (PubChem CID 144986131) has the molecular formula C35H49N5O3 and a molecular weight of 587.81 g/mol. Its IUPAC name is ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate
• PubChem CID: 144986131
• Molecular Formula: C35H49N5O3
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.38
• IUPAC Name: ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate
• SMILES: CC.CCOC(=O)CN(C)C1CCN(c2ccc3nc(C4CC4)nc(N4CCC(c5ccccc5OC)CC4)c3c2)CC1
• InChI: InChI=1S/C33H43N5O3.C2H6/c1-4-41-31(39)22-36(2)25-15-19-37(20-16-25)26-11-12-29-28(21-26)33(35-32(34-29)24-9-10-24)38-17-13-23(14-18-38)27-7-5-6-8-30(27)40-3;1-2/h5-8,11-12,21,23-25H,4,9-10,13-20,22H2,1-3H3;1-2H3
• InChIKey: XYSUBZKSQBRIDS-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 71.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate?

The IUPAC name of ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate (CID 144986131) is ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate.

What is the SMILES notation for ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate?

The canonical SMILES for ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate is CC.CCOC(=O)CN(C)C1CCN(c2ccc3nc(C4CC4)nc(N4CCC(c5ccccc5OC)CC4)c3c2)CC1.

What is the InChIKey of ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate?

The InChIKey is XYSUBZKSQBRIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3.C2H6/c1-4-41-31(39)22-36(2)25-15-19-37(20-16-25)26-11-12-29-28(21-26)33(35-32(34-29)24-9-10-24)38-17-13-23(14-18-38)27-7-5-6-8-30(27)40-3;1-2/h5-8,11-12,21,23-25H,4,9-10,13-20,22H2,1-3H3;1-2H3.

What are the key properties of ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate?

ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate has a molecular weight of 587.81 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 144986131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).