1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione

C27H36N4O2 — CID 166202837

IUPAC1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione
SMILESCC1(C)CN(C(=O)CCCCCC(=O)N2CC(C)(C)C2c2ccncc2)C1c1ccncc1
InChIInChI=1S/C27H36N4O2/c1-26(2)18-30(24(26)20-10-14-28-15-11-20)22(32)8-6-5-7-9-23(33)31-19-27(3,4)25(31)21-12-16-29-17-13-21/h10-17,24-25H,5-9,18-19H2,1-4H3
InChIKeyHECFDHYURUEDQY-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.95
Rot. Bonds8

About 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione

1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione (PubChem CID 166202837) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione
PubChem CID166202837
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione
SMILESCC1(C)CN(C(=O)CCCCCC(=O)N2CC(C)(C)C2c2ccncc2)C1c1ccncc1
InChIInChI=1S/C27H36N4O2/c1-26(2)18-30(24(26)20-10-14-28-15-11-20)22(32)8-6-5-7-9-23(33)31-19-27(3,4)25(31)21-12-16-29-17-13-21/h10-17,24-25H,5-9,18-19H2,1-4H3
InChIKeyHECFDHYURUEDQY-UHFFFAOYSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3,3-dimethyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridin-4-ylazetidine-1-carboxamide
CID 164639611
(2S)-3,3-dimethyl-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-2-pyridin-4-ylazetidine-1-carboxamide
CID 129353061
(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone
CID 154736798
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
2-cyclobutyl-1-(3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl)-2-hydroxyethanone
CID 128591604
2-(4-methoxyphenyl)-1-(2-pyridin-4-yl-1,3-thiazolidin-3-yl)ethanone
CID 5079864
4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid
CID 122020132
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one
CID 115275087
1-[2-(3-methoxypropyl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 131906931
1-(3,3-dimethylpiperazin-1-yl)-4-pyridin-4-ylbutan-1-one
CID 115273253
3-phenyl-1-[(2R)-2-pyridin-4-yl-1,3-thiazolidin-3-yl]propan-1-one
CID 815330

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione?
The IUPAC name of 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione (CID 166202837) is 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione.
What is the SMILES notation for 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione?
The canonical SMILES for 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione is CC1(C)CN(C(=O)CCCCCC(=O)N2CC(C)(C)C2c2ccncc2)C1c1ccncc1.
What is the InChIKey of 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione?
The InChIKey is HECFDHYURUEDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-26(2)18-30(24(26)20-10-14-28-15-11-20)22(32)8-6-5-7-9-23(33)31-19-27(3,4)25(31)21-12-16-29-17-13-21/h10-17,24-25H,5-9,18-19H2,1-4H3.
What are the key properties of 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione?
1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione has a molecular weight of 448.61 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione is sourced from PubChem (CID 166202837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).