N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H29N3O6 — CID 4298020

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)NCc2nc3ccccc3[nH]2)=CC(c2ccc3c(c2)OCO3)C1CCCO
InChIInChI=1S/C26H29N3O6/c1-2-32-26-17(6-5-11-30)18(16-9-10-21-22(12-16)34-15-33-21)13-23(35-26)25(31)27-14-24-28-19-7-3-4-8-20(19)29-24/h3-4,7-10,12-13,17-18,26,30H,2,5-6,11,14-15H2,1H3,(H,27,31)(H,28,29)
InChIKeyYMUIYZCXJMHLPF-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.36
Rot. Bonds9

About N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4298020) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID4298020
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)NCc2nc3ccccc3[nH]2)=CC(c2ccc3c(c2)OCO3)C1CCCO
InChIInChI=1S/C26H29N3O6/c1-2-32-26-17(6-5-11-30)18(16-9-10-21-22(12-16)34-15-33-21)13-23(35-26)25(31)27-14-24-28-19-7-3-4-8-20(19)29-24/h3-4,7-10,12-13,17-18,26,30H,2,5-6,11,14-15H2,1H3,(H,27,31)(H,28,29)
InChIKeyYMUIYZCXJMHLPF-UHFFFAOYSA-N
XLogP3.36
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671767
(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672051
(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23875065
(2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671464
(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671725
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930923
methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 4048895
N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4080092
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671422
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671110
azocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669332
(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670990

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 4298020) is N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCOC1OC(C(=O)NCc2nc3ccccc3[nH]2)=CC(c2ccc3c(c2)OCO3)C1CCCO.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is YMUIYZCXJMHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-2-32-26-17(6-5-11-30)18(16-9-10-21-22(12-16)34-15-33-21)13-23(35-26)25(31)27-14-24-28-19-7-3-4-8-20(19)29-24/h3-4,7-10,12-13,17-18,26,30H,2,5-6,11,14-15H2,1H3,(H,27,31)(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4298020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).