2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide

C23H30N4O3 — CID 177063224

IUPAC2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide
SMILES[H]/N=C/C1=C(NC(C)C)C(=O)CC2(CCN(C(=O)NC3CC3c3ccccc3)CC2)O1
InChIInChI=1S/C23H30N4O3/c1-15(2)25-21-19(28)13-23(30-20(21)14-24)8-10-27(11-9-23)22(29)26-18-12-17(18)16-6-4-3-5-7-16/h3-7,14-15,17-18,24-25H,8-13H2,1-2H3,(H,26,29)/b24-14+
InChIKeySZMXIVBGEZWSGM-ZVHZXABRSA-N
MW410.52 g/mol
LogP2.94
Rot. Bonds5

About 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide

2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide (PubChem CID 177063224) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide.

Molecular Properties

Compound Name2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide
PubChem CID177063224
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide
SMILES[H]/N=C/C1=C(NC(C)C)C(=O)CC2(CCN(C(=O)NC3CC3c3ccccc3)CC2)O1
InChIInChI=1S/C23H30N4O3/c1-15(2)25-21-19(28)13-23(30-20(21)14-24)8-10-27(11-9-23)22(29)26-18-12-17(18)16-6-4-3-5-7-16/h3-7,14-15,17-18,24-25H,8-13H2,1-2H3,(H,26,29)/b24-14+
InChIKeySZMXIVBGEZWSGM-ZVHZXABRSA-N
XLogP2.94
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide?
The IUPAC name of 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide (CID 177063224) is 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide.
What is the SMILES notation for 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide?
The canonical SMILES for 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide is [H]/N=C/C1=C(NC(C)C)C(=O)CC2(CCN(C(=O)NC3CC3c3ccccc3)CC2)O1.
What is the InChIKey of 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide?
The InChIKey is SZMXIVBGEZWSGM-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15(2)25-21-19(28)13-23(30-20(21)14-24)8-10-27(11-9-23)22(29)26-18-12-17(18)16-6-4-3-5-7-16/h3-7,14-15,17-18,24-25H,8-13H2,1-2H3,(H,26,29)/b24-14+.
What are the key properties of 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide?
2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-oxo-N-(2-phenylcyclopropyl)-3-(propan-2-ylamino)-1-oxa-9-azaspiro[5.5]undec-2-ene-9-carboxamide is sourced from PubChem (CID 177063224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).