(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile

C28H30N6O — CID 167037505

IUPAC(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
SMILESC=CC(O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)[C@H]3CC[C@@H]4C3)C2)C1
InChIInChI=1S/C28H30N6O/c1-3-22(35)34-14-28(15-34)8-9-33(13-28)27-19(11-29)25(24-17-5-6-18(10-17)26(24)31-27)23-16(2)4-7-21-20(23)12-30-32-21/h3-4,7,12,17-18,22,35H,1,5-6,8-10,13-15H2,2H3,(H,30,32)/t17-,18+,22?/m0/s1
InChIKeyDTCDWXUUAWSFRP-WQFBUZOZSA-N
MW466.59 g/mol
LogP4.19
Rot. Bonds4

About (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile

(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile (PubChem CID 167037505) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile.

Molecular Properties

Compound Name(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
PubChem CID167037505
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
SMILESC=CC(O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)[C@H]3CC[C@@H]4C3)C2)C1
InChIInChI=1S/C28H30N6O/c1-3-22(35)34-14-28(15-34)8-9-33(13-28)27-19(11-29)25(24-17-5-6-18(10-17)26(24)31-27)23-16(2)4-7-21-20(23)12-30-32-21/h3-4,7,12,17-18,22,35H,1,5-6,8-10,13-15H2,2H3,(H,30,32)/t17-,18+,22?/m0/s1
InChIKeyDTCDWXUUAWSFRP-WQFBUZOZSA-N
XLogP4.19
TPSA92.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile?
The IUPAC name of (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile (CID 167037505) is (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile.
What is the SMILES notation for (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile?
The canonical SMILES for (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile is C=CC(O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)[C@H]3CC[C@@H]4C3)C2)C1.
What is the InChIKey of (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile?
The InChIKey is DTCDWXUUAWSFRP-WQFBUZOZSA-N. The full InChI is InChI=1S/C28H30N6O/c1-3-22(35)34-14-28(15-34)8-9-33(13-28)27-19(11-29)25(24-17-5-6-18(10-17)26(24)31-27)23-16(2)4-7-21-20(23)12-30-32-21/h3-4,7,12,17-18,22,35H,1,5-6,8-10,13-15H2,2H3,(H,30,32)/t17-,18+,22?/m0/s1.
What are the key properties of (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile?
(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile is sourced from PubChem (CID 167037505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).