N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide

C29H40N4O4 — CID 137090888

About N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide

N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 137090888) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide
• PubChem CID: 137090888
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide
• SMILES: COc1ccc(C(O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)CCCCC4)CC3CC3)CC2)cc1
• InChI: InChI=1S/C29H40N4O4/c1-37-23-11-9-21(10-12-23)28(35)22-13-15-32(16-14-22)19-27(34)33(17-20-7-8-20)18-26-30-25-6-4-2-3-5-24(25)29(36)31-26/h9-12,20,22,28,35H,2-8,13-19H2,1H3,(H,30,31,36)
• InChIKey: MGLHJPUAHNQRER-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide?

The IUPAC name of N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide (CID 137090888) is N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide.

What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide?

The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide is COc1ccc(C(O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)CCCCC4)CC3CC3)CC2)cc1.

What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide?

The InChIKey is MGLHJPUAHNQRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-37-23-11-9-21(10-12-23)28(35)22-13-15-32(16-14-22)19-27(34)33(17-20-7-8-20)18-26-30-25-6-4-2-3-5-24(25)29(36)31-26/h9-12,20,22,28,35H,2-8,13-19H2,1H3,(H,30,31,36).

What are the key properties of N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide?

N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 508.66 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 137090888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).