5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C26H28ClN5O3 — CID 129173359

About 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 129173359) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

• Compound Name: 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
• PubChem CID: 129173359
• Molecular Formula: C26H28ClN5O3
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.19
• IUPAC Name: 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
• SMILES: O=C(N1CC(CN2C(=O)C3(CC3)N=C2C2CCC(c3ccc4[nH]ncc4c3)=CC2Cl)C1)C1(O)CC1
• InChI: InChI=1S/C26H28ClN5O3/c27-20-10-17(16-2-4-21-18(9-16)11-28-30-21)1-3-19(20)22-29-25(5-6-25)23(33)32(22)14-15-12-31(13-15)24(34)26(35)7-8-26/h2,4,9-11,15,19-20,35H,1,3,5-8,12-14H2,(H,28,30)
• InChIKey: RRLUJXSFNODJOA-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?

The IUPAC name of 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 129173359) is 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

What is the SMILES notation for 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?

The canonical SMILES for 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is O=C(N1CC(CN2C(=O)C3(CC3)N=C2C2CCC(c3ccc4[nH]ncc4c3)=CC2Cl)C1)C1(O)CC1.

What is the InChIKey of 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?

The InChIKey is RRLUJXSFNODJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c27-20-10-17(16-2-4-21-18(9-16)11-28-30-21)1-3-19(20)22-29-25(5-6-25)23(33)32(22)14-15-12-31(13-15)24(34)26(35)7-8-26/h2,4,9-11,15,19-20,35H,1,3,5-8,12-14H2,(H,28,30).

What are the key properties of 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?

5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 494.00 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-4-(1H-indazol-5-yl)cyclohex-3-en-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 129173359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).