(2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C36H46N4O8 — CID 6668848

IUPAC(2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C36H46N4O8/c1-5-47-36-28(14-17-45-19-20-46-18-16-41)30(33-24(2)39(3)40(35(33)43)26-9-7-6-8-10-26)22-32(48-36)34(42)37-15-13-25-23-38-31-12-11-27(44-4)21-29(25)31/h6-12,21-23,28,30,36,38,41H,5,13-20H2,1-4H3,(H,37,42)/t28-,30-,36+/m0/s1
InChIKeyAMOPZWKRSNQUFK-MPCNFJCNSA-N
MW662.78 g/mol
LogP3.73
Rot. Bonds17

About (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668848) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668848
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Name(2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C36H46N4O8/c1-5-47-36-28(14-17-45-19-20-46-18-16-41)30(33-24(2)39(3)40(35(33)43)26-9-7-6-8-10-26)22-32(48-36)34(42)37-15-13-25-23-38-31-12-11-27(44-4)21-29(25)31/h6-12,21-23,28,30,36,38,41H,5,13-20H2,1-4H3,(H,37,42)/t28-,30-,36+/m0/s1
InChIKeyAMOPZWKRSNQUFK-MPCNFJCNSA-N
XLogP3.73
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Related Compounds

methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671577
(2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671940
N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4175815
(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668426
(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671371
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671065
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671674
prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671351
4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 6671028
(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
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6671523
(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671540

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668848) is (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is AMOPZWKRSNQUFK-MPCNFJCNSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-5-47-36-28(14-17-45-19-20-46-18-16-41)30(33-24(2)39(3)40(35(33)43)26-9-7-6-8-10-26)22-32(48-36)34(42)37-15-13-25-23-38-31-12-11-27(44-4)21-29(25)31/h6-12,21-23,28,30,36,38,41H,5,13-20H2,1-4H3,(H,37,42)/t28-,30-,36+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 662.78 g/mol, XLogP of 3.73, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).