benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate

C19H26N2O3 — CID 10758826

IUPACbenzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate
SMILESCCCN1CC[C@@H]2CCC[C@@H](C(=O)OCc3ccccc3)N2C1=O
InChIInChI=1S/C19H26N2O3/c1-2-12-20-13-11-16-9-6-10-17(21(16)19(20)23)18(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t16-,17-/m0/s1
InChIKeyQLGXDYAYRWZPAM-IRXDYDNUSA-N
MW330.43 g/mol
LogP3.19
Rot. Bonds5

About benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate

benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate (PubChem CID 10758826) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate
PubChem CID10758826
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namebenzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate
SMILESCCCN1CC[C@@H]2CCC[C@@H](C(=O)OCc3ccccc3)N2C1=O
InChIInChI=1S/C19H26N2O3/c1-2-12-20-13-11-16-9-6-10-17(21(16)19(20)23)18(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t16-,17-/m0/s1
InChIKeyQLGXDYAYRWZPAM-IRXDYDNUSA-N
XLogP3.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate?
The IUPAC name of benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate (CID 10758826) is benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate.
What is the SMILES notation for benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate?
The canonical SMILES for benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate is CCCN1CC[C@@H]2CCC[C@@H](C(=O)OCc3ccccc3)N2C1=O.
What is the InChIKey of benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate?
The InChIKey is QLGXDYAYRWZPAM-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-2-12-20-13-11-16-9-6-10-17(21(16)19(20)23)18(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t16-,17-/m0/s1.
What are the key properties of benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate?
benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,8S)-1-oxo-2-propyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 10758826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).