8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H45N3O7 — CID 6670902

IUPAC8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCO[C@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@@H](C(C)C)[C@H]1CCOCCOCCO
InChIInChI=1S/C30H45N3O7/c1-4-39-28-24(10-16-37-18-19-38-17-15-34)25(22(2)3)20-26(40-28)27(35)32-13-11-30(12-14-32)29(36)31-21-33(30)23-8-6-5-7-9-23/h5-9,20,22,24-25,28,34H,4,10-19,21H2,1-3H3,(H,31,36)/t24-,25+,28+/m1/s1
InChIKeyGJWMTMIGZJZTJO-QQNWGBJXSA-N
MW559.70 g/mol
LogP2.52
Rot. Bonds13

About 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6670902) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6670902
Molecular FormulaC30H45N3O7
Molecular Weight559.70 g/mol
Exact Mass559.33
IUPAC Name8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCO[C@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@@H](C(C)C)[C@H]1CCOCCOCCO
InChIInChI=1S/C30H45N3O7/c1-4-39-28-24(10-16-37-18-19-38-17-15-34)25(22(2)3)20-26(40-28)27(35)32-13-11-30(12-14-32)29(36)31-21-33(30)23-8-6-5-7-9-23/h5-9,20,22,24-25,28,34H,4,10-19,21H2,1-3H3,(H,31,36)/t24-,25+,28+/m1/s1
InChIKeyGJWMTMIGZJZTJO-QQNWGBJXSA-N
XLogP2.52
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6670902) is 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCO[C@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@@H](C(C)C)[C@H]1CCOCCOCCO.
What is the InChIKey of 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is GJWMTMIGZJZTJO-QQNWGBJXSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-4-39-28-24(10-16-37-18-19-38-17-15-34)25(22(2)3)20-26(40-28)27(35)32-13-11-30(12-14-32)29(36)31-21-33(30)23-8-6-5-7-9-23/h5-9,20,22,24-25,28,34H,4,10-19,21H2,1-3H3,(H,31,36)/t24-,25+,28+/m1/s1.
What are the key properties of 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 559.70 g/mol, XLogP of 2.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6670902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).