(5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide

C24H43N5O3 — CID 118685699

IUPAC(5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1[C@@H]1CC[C@@]2(CC(C)(C)CO2)C(C(=O)NCCCOC)C1
InChIInChI=1S/C24H43N5O3/c1-23(2)16-24(32-17-23)8-7-18(13-20(24)22(30)26-9-6-12-31-5)21-19(14-27-28-21)15-29(4)11-10-25-3/h14,18,20,25H,6-13,15-17H2,1-5H3,(H,26,30)(H,27,28)/t18-,20?,24-/m1/s1
InChIKeyKSFDKWMVNWSMNZ-JGJQPKLHSA-N
MW449.64 g/mol
LogP2.28
Rot. Bonds11

About (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide

(5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide (PubChem CID 118685699) has the molecular formula C24H43N5O3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide.

Molecular Properties

Compound Name(5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide
PubChem CID118685699
Molecular FormulaC24H43N5O3
Molecular Weight449.64 g/mol
Exact Mass449.34
IUPAC Name(5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1[C@@H]1CC[C@@]2(CC(C)(C)CO2)C(C(=O)NCCCOC)C1
InChIInChI=1S/C24H43N5O3/c1-23(2)16-24(32-17-23)8-7-18(13-20(24)22(30)26-9-6-12-31-5)21-19(14-27-28-21)15-29(4)11-10-25-3/h14,18,20,25H,6-13,15-17H2,1-5H3,(H,26,30)(H,27,28)/t18-,20?,24-/m1/s1
InChIKeyKSFDKWMVNWSMNZ-JGJQPKLHSA-N
XLogP2.28
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide?
The IUPAC name of (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide (CID 118685699) is (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide.
What is the SMILES notation for (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide?
The canonical SMILES for (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide is CNCCN(C)Cc1cn[nH]c1[C@@H]1CC[C@@]2(CC(C)(C)CO2)C(C(=O)NCCCOC)C1.
What is the InChIKey of (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide?
The InChIKey is KSFDKWMVNWSMNZ-JGJQPKLHSA-N. The full InChI is InChI=1S/C24H43N5O3/c1-23(2)16-24(32-17-23)8-7-18(13-20(24)22(30)26-9-6-12-31-5)21-19(14-27-28-21)15-29(4)11-10-25-3/h14,18,20,25H,6-13,15-17H2,1-5H3,(H,26,30)(H,27,28)/t18-,20?,24-/m1/s1.
What are the key properties of (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide?
(5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide is sourced from PubChem (CID 118685699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).