N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide

C23H31N5O2 — CID 110224210

IUPACN-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CN1CCC(c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C23H31N5O2/c1-26(13-8-18-6-10-24-11-7-18)23(30)17-27-14-9-19(16-27)20-15-22(29)28-12-4-2-3-5-21(28)25-20/h6-7,10-11,15,19H,2-5,8-9,12-14,16-17H2,1H3
InChIKeyQYWYLUGZQOIIDR-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.86
Rot. Bonds6

About N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide

N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 110224210) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID110224210
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CN1CCC(c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C23H31N5O2/c1-26(13-8-18-6-10-24-11-7-18)23(30)17-27-14-9-19(16-27)20-15-22(29)28-12-4-2-3-5-21(28)25-20/h6-7,10-11,15,19H,2-5,8-9,12-14,16-17H2,1H3
InChIKeyQYWYLUGZQOIIDR-UHFFFAOYSA-N
XLogP1.86
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide with MolForge

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Related Compounds

2-[(3R)-1-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 92578088
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
2-[1-[2-(4-pyridin-4-ylpiperidin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224154
2-(azocan-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 90649983
2-[1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224195
2-[(3S)-1-[2-(4-tert-butylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 92552089
2-[(3R)-1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 124944396
2-(4-aminopiperidin-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 79328384
2-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 95833148
2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 46956412
2-(4-benzylpiperidin-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001508
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001489

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 110224210) is N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide is CN(CCc1ccncc1)C(=O)CN1CCC(c2cc(=O)n3c(n2)CCCCC3)C1.
What is the InChIKey of N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is QYWYLUGZQOIIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-26(13-8-18-6-10-24-11-7-18)23(30)17-27-14-9-19(16-27)20-15-22(29)28-12-4-2-3-5-21(28)25-20/h6-7,10-11,15,19H,2-5,8-9,12-14,16-17H2,1H3.
What are the key properties of N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide?
N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 409.53 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 110224210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).