8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one

C21H29N7O — CID 146103750

IUPAC8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1nnc(C3CCCc4[nH]ncc43)n1CC1CC1)CC2
InChIInChI=1S/C21H29N7O/c29-19-21(6-9-22-19)7-10-27(11-8-21)20-26-25-18(28(20)13-14-4-5-14)15-2-1-3-17-16(15)12-23-24-17/h12,14-15H,1-11,13H2,(H,22,29)(H,23,24)
InChIKeyXYMCXUZZGXVYGB-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.99
Rot. Bonds4

About 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 146103750) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID146103750
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1nnc(C3CCCc4[nH]ncc43)n1CC1CC1)CC2
InChIInChI=1S/C21H29N7O/c29-19-21(6-9-22-19)7-10-27(11-8-21)20-26-25-18(28(20)13-14-4-5-14)15-2-1-3-17-16(15)12-23-24-17/h12,14-15H,1-11,13H2,(H,22,29)(H,23,24)
InChIKeyXYMCXUZZGXVYGB-UHFFFAOYSA-N
XLogP1.99
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 146103750) is 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1nnc(C3CCCc4[nH]ncc43)n1CC1CC1)CC2.
What is the InChIKey of 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is XYMCXUZZGXVYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c29-19-21(6-9-22-19)7-10-27(11-8-21)20-26-25-18(28(20)13-14-4-5-14)15-2-1-3-17-16(15)12-23-24-17/h12,14-15H,1-11,13H2,(H,22,29)(H,23,24).
What are the key properties of 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 395.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-triazol-3-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 146103750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).