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

C24H38N4O2 — CID 92552089

IUPAC2-[(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
SMILESCC(C)(C)C1CCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C24H38N4O2/c1-24(2,3)19-9-13-27(14-10-19)23(30)17-26-12-8-18(16-26)20-15-22(29)28-11-6-4-5-7-21(28)25-20/h15,18-19H,4-14,16-17H2,1-3H3/t18-/m0/s1
InChIKeyHPZVFIVUJOWLKF-SFHVURJKSA-N
MW414.59 g/mol
LogP3.04
Rot. Bonds3

About 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

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 (PubChem CID 92552089) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID92552089
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name2-[(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
SMILESCC(C)(C)C1CCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C24H38N4O2/c1-24(2,3)19-9-13-27(14-10-19)23(30)17-26-12-8-18(16-26)20-15-22(29)28-11-6-4-5-7-21(28)25-20/h15,18-19H,4-14,16-17H2,1-3H3/t18-/m0/s1
InChIKeyHPZVFIVUJOWLKF-SFHVURJKSA-N
XLogP3.04
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1CCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1.
What is the InChIKey of 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?
The InChIKey is HPZVFIVUJOWLKF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-24(2,3)19-9-13-27(14-10-19)23(30)17-26-12-8-18(16-26)20-15-22(29)28-11-6-4-5-7-21(28)25-20/h15,18-19H,4-14,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.59 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92552089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).