(2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C29H39N3O5 — CID 6670884

About (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670884) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670884
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCCO
• InChI: InChI=1S/C29H39N3O5/c1-4-36-29-22(11-8-14-33)23(17-25(37-29)27(34)30-24-16-19-12-13-20(24)15-19)26-18(2)31(3)32(28(26)35)21-9-6-5-7-10-21/h5-7,9-10,17,19-20,22-24,29,33H,4,8,11-16H2,1-3H3,(H,30,34)/t19?,20?,22-,23-,24?,29+/m1/s1
• InChIKey: RVGCGRMGJIQLFW-ZJZLAVKMSA-N
• XLogP: 3.54
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670884) is (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCCO.

What is the InChIKey of (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is RVGCGRMGJIQLFW-ZJZLAVKMSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-36-29-22(11-8-14-33)23(17-25(37-29)27(34)30-24-16-19-12-13-20(24)15-19)26-18(2)31(3)32(28(26)35)21-9-6-5-7-10-21/h5-7,9-10,17,19-20,22-24,29,33H,4,8,11-16H2,1-3H3,(H,30,34)/t19?,20?,22-,23-,24?,29+/m1/s1.

What are the key properties of (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).