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

C23H31N5O2 — CID 42236469

IUPAC(4aR,8aS)-1-(2-cyclohexylethyl)-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)N2CCC2CCCCC2)C1
InChIInChI=1S/C23H31N5O2/c29-22-8-7-18-16-26(23(30)19-15-21-24-11-4-12-28(21)25-19)13-10-20(18)27(22)14-9-17-5-2-1-3-6-17/h4,11-12,15,17-18,20H,1-3,5-10,13-14,16H2/t18-,20+/m1/s1
InChIKeyOMDGUDPADDNGJZ-QUCCMNQESA-N
MW409.53 g/mol
LogP3.15
Rot. Bonds4

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

(4aR,8aS)-1-(2-cyclohexylethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42236469) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (4aR,8aS)-1-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42236469
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(4aR,8aS)-1-(2-cyclohexylethyl)-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)N2CCC2CCCCC2)C1
InChIInChI=1S/C23H31N5O2/c29-22-8-7-18-16-26(23(30)19-15-21-24-11-4-12-28(21)25-19)13-10-20(18)27(22)14-9-17-5-2-1-3-6-17/h4,11-12,15,17-18,20H,1-3,5-10,13-14,16H2/t18-,20+/m1/s1
InChIKeyOMDGUDPADDNGJZ-QUCCMNQESA-N
XLogP3.15
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-1-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42236469) is (4aR,8aS)-1-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-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)N2CCC2CCCCC2)C1.
What is the InChIKey of (4aR,8aS)-1-(2-cyclohexylethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OMDGUDPADDNGJZ-QUCCMNQESA-N. The full InChI is InChI=1S/C23H31N5O2/c29-22-8-7-18-16-26(23(30)19-15-21-24-11-4-12-28(21)25-19)13-10-20(18)27(22)14-9-17-5-2-1-3-6-17/h4,11-12,15,17-18,20H,1-3,5-10,13-14,16H2/t18-,20+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2-cyclohexylethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(2-cyclohexylethyl)-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 409.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2-cyclohexylethyl)-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 42236469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).