8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C25H35N7O2 — CID 155198501

IUPAC8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(C2=CCCC=C2)CCC2(CC1)CN(c1cnc(C(=O)N3CCNCC3)nc1)C(=O)N2
InChIInChI=1S/C25H35N7O2/c1-30(2)25(19-6-4-3-5-7-19)10-8-24(9-11-25)18-32(23(34)29-24)20-16-27-21(28-17-20)22(33)31-14-12-26-13-15-31/h4,6-7,16-17,26H,3,5,8-15,18H2,1-2H3,(H,29,34)
InChIKeySICOTMXFWMZXSI-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.94
Rot. Bonds4

About 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 155198501) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID155198501
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(C2=CCCC=C2)CCC2(CC1)CN(c1cnc(C(=O)N3CCNCC3)nc1)C(=O)N2
InChIInChI=1S/C25H35N7O2/c1-30(2)25(19-6-4-3-5-7-19)10-8-24(9-11-25)18-32(23(34)29-24)20-16-27-21(28-17-20)22(33)31-14-12-26-13-15-31/h4,6-7,16-17,26H,3,5,8-15,18H2,1-2H3,(H,29,34)
InChIKeySICOTMXFWMZXSI-UHFFFAOYSA-N
XLogP1.94
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 155198501) is 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(C2=CCCC=C2)CCC2(CC1)CN(c1cnc(C(=O)N3CCNCC3)nc1)C(=O)N2.
What is the InChIKey of 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is SICOTMXFWMZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-30(2)25(19-6-4-3-5-7-19)10-8-24(9-11-25)18-32(23(34)29-24)20-16-27-21(28-17-20)22(33)31-14-12-26-13-15-31/h4,6-7,16-17,26H,3,5,8-15,18H2,1-2H3,(H,29,34).
What are the key properties of 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 465.60 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155198501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).