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

C27H36N4O2 — CID 124944396

IUPAC2-[(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
SMILESO=C(CN1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H36N4O2/c32-26-18-24(28-25-12-5-2-7-15-31(25)26)22-13-16-29(19-22)20-27(33)30-14-8-6-11-23(30)17-21-9-3-1-4-10-21/h1,3-4,9-10,18,22-23H,2,5-8,11-17,19-20H2/t22-,23+/m1/s1
InChIKeyBJLGZTLZMLYDDH-PKTZIBPZSA-N
MW448.61 g/mol
LogP3.38
Rot. Bonds5

About 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

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 (PubChem CID 124944396) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID124944396
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name2-[(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
SMILESO=C(CN1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H36N4O2/c32-26-18-24(28-25-12-5-2-7-15-31(25)26)22-13-16-29(19-22)20-27(33)30-14-8-6-11-23(30)17-21-9-3-1-4-10-21/h1,3-4,9-10,18,22-23H,2,5-8,11-17,19-20H2/t22-,23+/m1/s1
InChIKeyBJLGZTLZMLYDDH-PKTZIBPZSA-N
XLogP3.38
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[(3S)-1-[2-[(2R,3R)-2,3-dimethylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 95833178
2-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224166
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
2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224178
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-[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-[(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
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
1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 95298452
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
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCCC[C@H]1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BJLGZTLZMLYDDH-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H36N4O2/c32-26-18-24(28-25-12-5-2-7-15-31(25)26)22-13-16-29(19-22)20-27(33)30-14-8-6-11-23(30)17-21-9-3-1-4-10-21/h1,3-4,9-10,18,22-23H,2,5-8,11-17,19-20H2/t22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.61 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124944396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).