(2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide

C18H29N3O2 — CID 124777228

IUPAC(2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
SMILESCOCCc1cc(NC(=O)[C@@H]2CC[C@H]3CCCC[C@H]3C2)n(C)n1
InChIInChI=1S/C18H29N3O2/c1-21-17(12-16(20-21)9-10-23-2)19-18(22)15-8-7-13-5-3-4-6-14(13)11-15/h12-15H,3-11H2,1-2H3,(H,19,22)/t13-,14+,15-/m1/s1
InChIKeyQWFUSKHPIJTQLA-QLFBSQMISA-N
MW319.45 g/mol
LogP3.15
Rot. Bonds5

About (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide

(2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide (PubChem CID 124777228) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
PubChem CID124777228
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
SMILESCOCCc1cc(NC(=O)[C@@H]2CC[C@H]3CCCC[C@H]3C2)n(C)n1
InChIInChI=1S/C18H29N3O2/c1-21-17(12-16(20-21)9-10-23-2)19-18(22)15-8-7-13-5-3-4-6-14(13)11-15/h12-15H,3-11H2,1-2H3,(H,19,22)/t13-,14+,15-/m1/s1
InChIKeyQWFUSKHPIJTQLA-QLFBSQMISA-N
XLogP3.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The IUPAC name of (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide (CID 124777228) is (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide.
What is the SMILES notation for (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The canonical SMILES for (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide is COCCc1cc(NC(=O)[C@@H]2CC[C@H]3CCCC[C@H]3C2)n(C)n1.
What is the InChIKey of (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The InChIKey is QWFUSKHPIJTQLA-QLFBSQMISA-N. The full InChI is InChI=1S/C18H29N3O2/c1-21-17(12-16(20-21)9-10-23-2)19-18(22)15-8-7-13-5-3-4-6-14(13)11-15/h12-15H,3-11H2,1-2H3,(H,19,22)/t13-,14+,15-/m1/s1.
What are the key properties of (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
(2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-N-[3-(2-methoxyethyl)-1-methylpyrazol-5-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide is sourced from PubChem (CID 124777228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).