4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane

C30H36ClN7 — CID 156792262

IUPAC4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane
SMILESC.C=CC(=C)N1CC2(CC(N3N[C@@H](c4ccc5[nH]ncc5c4)C(c4c(Cl)c(C)cc5[nH]ncc45)C3C)C2)C1
InChIInChI=1S/C29H32ClN7.CH4/c1-5-17(3)36-14-29(15-36)10-21(11-29)37-18(4)25(26-22-13-32-34-24(22)8-16(2)27(26)30)28(35-37)19-6-7-23-20(9-19)12-31-33-23;/h5-9,12-13,18,21,25,28,35H,1,3,10-11,14-15H2,2,4H3,(H,31,33)(H,32,34);1H4/t18?,25?,28-;/m0./s1
InChIKeyGKYSQBCYECRNFN-BYUYGLHRSA-N
MW530.12 g/mol
LogP6.23
Rot. Bonds5

About 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane

4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane (PubChem CID 156792262) has the molecular formula C30H36ClN7 and a molecular weight of 530.12 g/mol. Its IUPAC name is 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane.

Molecular Properties

Compound Name4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane
PubChem CID156792262
Molecular FormulaC30H36ClN7
Molecular Weight530.12 g/mol
Exact Mass529.27
IUPAC Name4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane
SMILESC.C=CC(=C)N1CC2(CC(N3N[C@@H](c4ccc5[nH]ncc5c4)C(c4c(Cl)c(C)cc5[nH]ncc45)C3C)C2)C1
InChIInChI=1S/C29H32ClN7.CH4/c1-5-17(3)36-14-29(15-36)10-21(11-29)37-18(4)25(26-22-13-32-34-24(22)8-16(2)27(26)30)28(35-37)19-6-7-23-20(9-19)12-31-33-23;/h5-9,12-13,18,21,25,28,35H,1,3,10-11,14-15H2,2,4H3,(H,31,33)(H,32,34);1H4/t18?,25?,28-;/m0./s1
InChIKeyGKYSQBCYECRNFN-BYUYGLHRSA-N
XLogP6.23
TPSA75.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.12
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane with MolForge

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Related Compounds

Opnurasib
CID 156501355
US11702409, Example 12a
CID 156792220
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166026459
US11702409, Example 14
CID 166026486
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one
CID 166026493
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156501354
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156792370
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156792390
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166026507
US11702409, Example 83a
CID 156501394
US11702409, Example 45a
CID 165146623
US11702409, Example 13a
CID 166026460

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane?
The IUPAC name of 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane (CID 156792262) is 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane.
What is the SMILES notation for 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane?
The canonical SMILES for 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane is C.C=CC(=C)N1CC2(CC(N3N[C@@H](c4ccc5[nH]ncc5c4)C(c4c(Cl)c(C)cc5[nH]ncc45)C3C)C2)C1.
What is the InChIKey of 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane?
The InChIKey is GKYSQBCYECRNFN-BYUYGLHRSA-N. The full InChI is InChI=1S/C29H32ClN7.CH4/c1-5-17(3)36-14-29(15-36)10-21(11-29)37-18(4)25(26-22-13-32-34-24(22)8-16(2)27(26)30)28(35-37)19-6-7-23-20(9-19)12-31-33-23;/h5-9,12-13,18,21,25,28,35H,1,3,10-11,14-15H2,2,4H3,(H,31,33)(H,32,34);1H4/t18?,25?,28-;/m0./s1.
What are the key properties of 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane?
4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane has a molecular weight of 530.12 g/mol, XLogP of 6.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(2-buta-1,3-dien-2-yl-2-azaspiro[3.3]heptan-6-yl)-3-(1H-indazol-5-yl)-5-methylpyrazolidin-4-yl]-5-chloro-6-methyl-1H-indazole;methane is sourced from PubChem (CID 156792262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).