2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C25H41N5O2 — CID 46956409

IUPAC2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCN(C)CCC1CCN(C(=O)CN2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1
InChIInChI=1S/C25H41N5O2/c1-27(2)13-7-20-8-16-29(17-9-20)25(32)19-28-14-10-21(11-15-28)22-18-24(31)30-12-5-3-4-6-23(30)26-22/h18,20-21H,3-17,19H2,1-2H3
InChIKeySYPKRYCUBNGIQZ-UHFFFAOYSA-N
MW443.64 g/mol
LogP2.34
Rot. Bonds6

About 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 46956409) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID46956409
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC Name2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCN(C)CCC1CCN(C(=O)CN2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1
InChIInChI=1S/C25H41N5O2/c1-27(2)13-7-20-8-16-29(17-9-20)25(32)19-28-14-10-21(11-15-28)22-18-24(31)30-12-5-3-4-6-23(30)26-22/h18,20-21H,3-17,19H2,1-2H3
InChIKeySYPKRYCUBNGIQZ-UHFFFAOYSA-N
XLogP2.34
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 46956409) is 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CN(C)CCC1CCN(C(=O)CN2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1.
What is the InChIKey of 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is SYPKRYCUBNGIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-27(2)13-7-20-8-16-29(17-9-20)25(32)19-28-14-10-21(11-15-28)22-18-24(31)30-12-5-3-4-6-23(30)26-22/h18,20-21H,3-17,19H2,1-2H3.
What are the key properties of 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 443.64 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 46956409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).