9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C47H58N12O2 — CID 157116451

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1cc(C)nc(N2CCC3(CC2)C(=O)N(Cc2c[nH]c4ccccc24)CCN3C)n1.Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2c[nH]c4ccccc24)C3=O)n1
InChIInChI=1S/C24H30N6O.C23H28N6O/c1-17-14-18(2)27-23(26-17)29-10-8-24(9-11-29)22(31)30(13-12-28(24)3)16-19-15-25-21-7-5-4-6-20(19)21;1-16-13-17(2)27-22(26-16)28-10-7-23(8-11-28)21(30)29(12-9-25-23)15-18-14-24-20-6-4-3-5-19(18)20/h4-7,14-15,25H,8-13,16H2,1-3H3;3-6,13-14,24-25H,7-12,15H2,1-2H3
InChIKeyAHLRUQSOFPMNBG-UHFFFAOYSA-N
MW823.06 g/mol
LogP5.43
Rot. Bonds6

About 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 157116451) has the molecular formula C47H58N12O2 and a molecular weight of 823.06 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID157116451
Molecular FormulaC47H58N12O2
Molecular Weight823.06 g/mol
Exact Mass822.48
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1cc(C)nc(N2CCC3(CC2)C(=O)N(Cc2c[nH]c4ccccc24)CCN3C)n1.Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2c[nH]c4ccccc24)C3=O)n1
InChIInChI=1S/C24H30N6O.C23H28N6O/c1-17-14-18(2)27-23(26-17)29-10-8-24(9-11-29)22(31)30(13-12-28(24)3)16-19-15-25-21-7-5-4-6-20(19)21;1-16-13-17(2)27-22(26-16)28-10-7-23(8-11-28)21(30)29(12-9-25-23)15-18-14-24-20-6-4-3-5-19(18)20/h4-7,14-15,25H,8-13,16H2,1-3H3;3-6,13-14,24-25H,7-12,15H2,1-2H3
InChIKeyAHLRUQSOFPMNBG-UHFFFAOYSA-N
XLogP5.43
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 157116451) is 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1cc(C)nc(N2CCC3(CC2)C(=O)N(Cc2c[nH]c4ccccc24)CCN3C)n1.Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2c[nH]c4ccccc24)C3=O)n1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is AHLRUQSOFPMNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.C23H28N6O/c1-17-14-18(2)27-23(26-17)29-10-8-24(9-11-29)22(31)30(13-12-28(24)3)16-19-15-25-21-7-5-4-6-20(19)21;1-16-13-17(2)27-22(26-16)28-10-7-23(8-11-28)21(30)29(12-9-25-23)15-18-14-24-20-6-4-3-5-19(18)20/h4-7,14-15,25H,8-13,16H2,1-3H3;3-6,13-14,24-25H,7-12,15H2,1-2H3.
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 823.06 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 157116451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).