N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

C28H36N4O5 — CID 146259942

IUPACN-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESCOC1=CC=C(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)C=CC1
InChIInChI=1S/C28H36N4O5/c1-36-22-4-2-3-20(7-8-22)27(34)21-9-12-31(13-10-21)17-26(33)32(15-19-5-6-19)16-25-29-24-11-14-37-18-23(24)28(35)30-25/h2-3,7-8,19,21H,4-6,9-18H2,1H3,(H,29,30,35)
InChIKeyJQKLYGKMUWQLTF-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.28
Rot. Bonds9

About N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 146259942) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID146259942
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC NameN-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESCOC1=CC=C(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)C=CC1
InChIInChI=1S/C28H36N4O5/c1-36-22-4-2-3-20(7-8-22)27(34)21-9-12-31(13-10-21)17-26(33)32(15-19-5-6-19)16-25-29-24-11-14-37-18-23(24)28(35)30-25/h2-3,7-8,19,21H,4-6,9-18H2,1H3,(H,29,30,35)
InChIKeyJQKLYGKMUWQLTF-UHFFFAOYSA-N
XLogP2.28
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (CID 146259942) is N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is COC1=CC=C(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)C=CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is JQKLYGKMUWQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-36-22-4-2-3-20(7-8-22)27(34)21-9-12-31(13-10-21)17-26(33)32(15-19-5-6-19)16-25-29-24-11-14-37-18-23(24)28(35)30-25/h2-3,7-8,19,21H,4-6,9-18H2,1H3,(H,29,30,35).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 146259942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).