9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

C21H33N5O2 — CID 138806190

IUPAC9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC1(C)CNC(=O)C2(CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)NC1
InChIInChI=1S/C21H33N5O2/c1-20(2)13-22-19(28)21(23-14-20)9-11-26(12-10-21)18(27)8-7-17-15-5-3-4-6-16(15)24-25-17/h23H,3-14H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyGJFOJCROGJRINT-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.33
Rot. Bonds3

About 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 138806190) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID138806190
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC1(C)CNC(=O)C2(CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)NC1
InChIInChI=1S/C21H33N5O2/c1-20(2)13-22-19(28)21(23-14-20)9-11-26(12-10-21)18(27)8-7-17-15-5-3-4-6-16(15)24-25-17/h23H,3-14H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyGJFOJCROGJRINT-UHFFFAOYSA-N
XLogP1.33
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 138806190) is 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is CC1(C)CNC(=O)C2(CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)NC1.
What is the InChIKey of 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is GJFOJCROGJRINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-20(2)13-22-19(28)21(23-14-20)9-11-26(12-10-21)18(27)8-7-17-15-5-3-4-6-16(15)24-25-17/h23H,3-14H2,1-2H3,(H,22,28)(H,24,25).
What are the key properties of 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 387.53 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 138806190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).