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

C23H41N5O2 — CID 118688452

IUPAC(5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide
SMILESCCCNC(=O)C1C[C@H](c2[nH]ncc2CN(C)CCNC)CC[C@@]12CC(C)(C)CO2
InChIInChI=1S/C23H41N5O2/c1-6-9-25-21(29)19-12-17(7-8-23(19)15-22(2,3)16-30-23)20-18(13-26-27-20)14-28(5)11-10-24-4/h13,17,19,24H,6-12,14-16H2,1-5H3,(H,25,29)(H,26,27)/t17-,19?,23-/m1/s1
InChIKeyBSRDJCNUQDQWKM-QKLBRSPYSA-N
MW419.61 g/mol
LogP2.66
Rot. Bonds9

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

(5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide (PubChem CID 118688452) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide.

Molecular Properties

Compound Name(5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide
PubChem CID118688452
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name(5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide
SMILESCCCNC(=O)C1C[C@H](c2[nH]ncc2CN(C)CCNC)CC[C@@]12CC(C)(C)CO2
InChIInChI=1S/C23H41N5O2/c1-6-9-25-21(29)19-12-17(7-8-23(19)15-22(2,3)16-30-23)20-18(13-26-27-20)14-28(5)11-10-24-4/h13,17,19,24H,6-12,14-16H2,1-5H3,(H,25,29)(H,26,27)/t17-,19?,23-/m1/s1
InChIKeyBSRDJCNUQDQWKM-QKLBRSPYSA-N
XLogP2.66
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
The IUPAC name of (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide (CID 118688452) is (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide.
What is the SMILES notation for (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
The canonical SMILES for (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide is CCCNC(=O)C1C[C@H](c2[nH]ncc2CN(C)CCNC)CC[C@@]12CC(C)(C)CO2.
What is the InChIKey of (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
The InChIKey is BSRDJCNUQDQWKM-QKLBRSPYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-6-9-25-21(29)19-12-17(7-8-23(19)15-22(2,3)16-30-23)20-18(13-26-27-20)14-28(5)11-10-24-4/h13,17,19,24H,6-12,14-16H2,1-5H3,(H,25,29)(H,26,27)/t17-,19?,23-/m1/s1.
What are the key properties of (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
(5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide has a molecular weight of 419.61 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide is sourced from PubChem (CID 118688452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).