8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one

C22H27ClN6O — CID 144930273

IUPAC8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES[H]/N=C/c1cc(-c2cncc(Cl)c2N2CCC3(CC2)NC(C)(C)NC3=O)ccc1NC
InChIInChI=1S/C22H27ClN6O/c1-21(2)27-20(30)22(28-21)6-8-29(9-7-22)19-16(12-26-13-17(19)23)14-4-5-18(25-3)15(10-14)11-24/h4-5,10-13,24-25,28H,6-9H2,1-3H3,(H,27,30)/b24-11+
InChIKeyPOTDMEAPERRSHO-BHGWPJFGSA-N
MW426.95 g/mol
LogP3.24
Rot. Bonds4

About 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 144930273) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID144930273
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES[H]/N=C/c1cc(-c2cncc(Cl)c2N2CCC3(CC2)NC(C)(C)NC3=O)ccc1NC
InChIInChI=1S/C22H27ClN6O/c1-21(2)27-20(30)22(28-21)6-8-29(9-7-22)19-16(12-26-13-17(19)23)14-4-5-18(25-3)15(10-14)11-24/h4-5,10-13,24-25,28H,6-9H2,1-3H3,(H,27,30)/b24-11+
InChIKeyPOTDMEAPERRSHO-BHGWPJFGSA-N
XLogP3.24
TPSA93.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one
CID 118408143
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046538
8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decane-1,3-dione
CID 118408036
8-[3-chloro-5-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118407974
8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408041
4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]thiophene-2-carbaldehyde
CID 164625693
8-[3-chloro-5-(4-morpholin-4-ylphenyl)-4-pyridinyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 118730664
4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 144990702
(3-amino-1H-indazol-6-yl)boronic acid;8-[3-(3-amino-1H-indazol-6-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one;methane;methyl N-[6-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-1H-indazol-3-yl]carbamate
CID 159321515
3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile
CID 118407978
8-[3-chloro-5-(5-chlorothiophen-2-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 164627305
5-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-3-methylthiophene-2-carbaldehyde
CID 164610275

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 144930273) is 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one is [H]/N=C/c1cc(-c2cncc(Cl)c2N2CCC3(CC2)NC(C)(C)NC3=O)ccc1NC.
What is the InChIKey of 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is POTDMEAPERRSHO-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-21(2)27-20(30)22(28-21)6-8-29(9-7-22)19-16(12-26-13-17(19)23)14-4-5-18(25-3)15(10-14)11-24/h4-5,10-13,24-25,28H,6-9H2,1-3H3,(H,27,30)/b24-11+.
What are the key properties of 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 426.95 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 144930273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).