3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H41N5O6 — CID 6671193

IUPAC3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCO[C@@H]1OC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCCO
InChIInChI=1S/C34H41N5O6/c1-4-44-33-25(13-10-20-40)26(30-22(2)36(3)39(32(30)42)24-11-6-5-7-12-24)21-29(45-33)31(41)37-18-16-23(17-19-37)38-28-15-9-8-14-27(28)35-34(38)43/h5-9,11-12,14-15,21,23,25-26,33,40H,4,10,13,16-20H2,1-3H3,(H,35,43)/t25-,26+,33-/m1/s1
InChIKeyTYDJNSVPMBRLEE-YPMZNXIVSA-N
MW615.73 g/mol
LogP3.74
Rot. Bonds9

About 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 6671193) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID6671193
Molecular FormulaC34H41N5O6
Molecular Weight615.73 g/mol
Exact Mass615.31
IUPAC Name3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCO[C@@H]1OC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCCO
InChIInChI=1S/C34H41N5O6/c1-4-44-33-25(13-10-20-40)26(30-22(2)36(3)39(32(30)42)24-11-6-5-7-12-24)21-29(45-33)31(41)37-18-16-23(17-19-37)38-28-15-9-8-14-27(28)35-34(38)43/h5-9,11-12,14-15,21,23,25-26,33,40H,4,10,13,16-20H2,1-3H3,(H,35,43)/t25-,26+,33-/m1/s1
InChIKeyTYDJNSVPMBRLEE-YPMZNXIVSA-N
XLogP3.74
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 6671193) is 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCO[C@@H]1OC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCCO.
What is the InChIKey of 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is TYDJNSVPMBRLEE-YPMZNXIVSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-4-44-33-25(13-10-20-40)26(30-22(2)36(3)39(32(30)42)24-11-6-5-7-12-24)21-29(45-33)31(41)37-18-16-23(17-19-37)38-28-15-9-8-14-27(28)35-34(38)43/h5-9,11-12,14-15,21,23,25-26,33,40H,4,10,13,16-20H2,1-3H3,(H,35,43)/t25-,26+,33-/m1/s1.
What are the key properties of 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 615.73 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 6671193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).