1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea

C23H37N5O3 — CID 91919860

IUPAC1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C23H37N5O3/c1-4-24-22(30)28(19-5-6-19)20-8-14-31-23(16-20)9-12-26(13-10-23)21(29)7-11-27-18(3)15-17(2)25-27/h15,19-20H,4-14,16H2,1-3H3,(H,24,30)
InChIKeyGROJPUAXHULBHK-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.62
Rot. Bonds6

About 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea

1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea (PubChem CID 91919860) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea
PubChem CID91919860
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C23H37N5O3/c1-4-24-22(30)28(19-5-6-19)20-8-14-31-23(16-20)9-12-26(13-10-23)21(29)7-11-27-18(3)15-17(2)25-27/h15,19-20H,4-14,16H2,1-3H3,(H,24,30)
InChIKeyGROJPUAXHULBHK-UHFFFAOYSA-N
XLogP2.62
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea?
The IUPAC name of 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea (CID 91919860) is 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea.
What is the SMILES notation for 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea?
The canonical SMILES for 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea is CCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1.
What is the InChIKey of 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea?
The InChIKey is GROJPUAXHULBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-4-24-22(30)28(19-5-6-19)20-8-14-31-23(16-20)9-12-26(13-10-23)21(29)7-11-27-18(3)15-17(2)25-27/h15,19-20H,4-14,16H2,1-3H3,(H,24,30).
What are the key properties of 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea?
1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea has a molecular weight of 431.58 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[9-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-ethylurea is sourced from PubChem (CID 91919860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).