N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide

C21H34N4O3 — CID 51591780

IUPACN-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide
SMILESCO[C@@H](C)CN(C)C(=O)CN1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1
InChIInChI=1S/C21H34N4O3/c1-16(28-3)14-23(2)21(27)15-24-11-8-17(9-12-24)18-13-20(26)25-10-6-4-5-7-19(25)22-18/h13,16-17H,4-12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyWUHZYJASTLYNKS-INIZCTEOSA-N
MW390.53 g/mol
LogP1.64
Rot. Bonds6

About N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide

N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide (PubChem CID 51591780) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide
PubChem CID51591780
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide
SMILESCO[C@@H](C)CN(C)C(=O)CN1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1
InChIInChI=1S/C21H34N4O3/c1-16(28-3)14-23(2)21(27)15-24-11-8-17(9-12-24)18-13-20(26)25-10-6-4-5-7-19(25)22-18/h13,16-17H,4-12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyWUHZYJASTLYNKS-INIZCTEOSA-N
XLogP1.64
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide (CID 51591780) is N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide is CO[C@@H](C)CN(C)C(=O)CN1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1.
What is the InChIKey of N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide?
The InChIKey is WUHZYJASTLYNKS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-16(28-3)14-23(2)21(27)15-24-11-8-17(9-12-24)18-13-20(26)25-10-6-4-5-7-19(25)22-18/h13,16-17H,4-12,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide?
N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 51591780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).