(4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H29N5O2 — CID 25291789

IUPAC(4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cc2ncccn2n1)N1CC[C@H]2[C@H](CCC(=O)N2CC2CCCCC2)C1
InChIInChI=1S/C22H29N5O2/c28-21-8-7-17-15-25(22(29)18-13-20-23-10-4-11-27(20)24-18)12-9-19(17)26(21)14-16-5-2-1-3-6-16/h4,10-11,13,16-17,19H,1-3,5-9,12,14-15H2/t17-,19+/m1/s1
InChIKeyLRUBKXRNSISXDZ-MJGOQNOKSA-N
MW395.51 g/mol
LogP2.76
Rot. Bonds3

About (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 25291789) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID25291789
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cc2ncccn2n1)N1CC[C@H]2[C@H](CCC(=O)N2CC2CCCCC2)C1
InChIInChI=1S/C22H29N5O2/c28-21-8-7-17-15-25(22(29)18-13-20-23-10-4-11-27(20)24-18)12-9-19(17)26(21)14-16-5-2-1-3-6-16/h4,10-11,13,16-17,19H,1-3,5-9,12,14-15H2/t17-,19+/m1/s1
InChIKeyLRUBKXRNSISXDZ-MJGOQNOKSA-N
XLogP2.76
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 25291789) is (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1cc2ncccn2n1)N1CC[C@H]2[C@H](CCC(=O)N2CC2CCCCC2)C1.
What is the InChIKey of (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LRUBKXRNSISXDZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H29N5O2/c28-21-8-7-17-15-25(22(29)18-13-20-23-10-4-11-27(20)24-18)12-9-19(17)26(21)14-16-5-2-1-3-6-16/h4,10-11,13,16-17,19H,1-3,5-9,12,14-15H2/t17-,19+/m1/s1.
What are the key properties of (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 395.51 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 25291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).