(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile

C30H29F3N6O — CID 167037020

IUPAC(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C(F)(F)F)ccc6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H29F3N6O/c1-4-23(40)39-14-29(15-39)7-8-38(13-29)27-18(11-34)24(17-9-16-10-21(26(17)36-27)28(16,2)3)25-19-12-35-37-22(19)6-5-20(25)30(31,32)33/h4-6,12,16,21H,1,7-10,13-15H2,2-3H3,(H,35,37)/t16-,21-/m0/s1
InChIKeyUTZBBNLHKXVQIM-KKSFZXQISA-N
MW546.60 g/mol
LogP5.43
Rot. Bonds3

About (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile

(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (PubChem CID 167037020) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
PubChem CID167037020
Molecular FormulaC30H29F3N6O
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C(F)(F)F)ccc6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H29F3N6O/c1-4-23(40)39-14-29(15-39)7-8-38(13-29)27-18(11-34)24(17-9-16-10-21(26(17)36-27)28(16,2)3)25-19-12-35-37-22(19)6-5-20(25)30(31,32)33/h4-6,12,16,21H,1,7-10,13-15H2,2-3H3,(H,35,37)/t16-,21-/m0/s1
InChIKeyUTZBBNLHKXVQIM-KKSFZXQISA-N
XLogP5.43
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The IUPAC name of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (CID 167037020) is (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.
What is the SMILES notation for (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The canonical SMILES for (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C(F)(F)F)ccc6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The InChIKey is UTZBBNLHKXVQIM-KKSFZXQISA-N. The full InChI is InChI=1S/C30H29F3N6O/c1-4-23(40)39-14-29(15-39)7-8-38(13-29)27-18(11-34)24(17-9-16-10-21(26(17)36-27)28(16,2)3)25-19-12-35-37-22(19)6-5-20(25)30(31,32)33/h4-6,12,16,21H,1,7-10,13-15H2,2-3H3,(H,35,37)/t16-,21-/m0/s1.
What are the key properties of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile has a molecular weight of 546.60 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[5-(trifluoromethyl)-1H-indazol-4-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is sourced from PubChem (CID 167037020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).