[2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone

C22H24N4O — CID 146093993

IUPAC[2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone
SMILESO=C(c1ccnc(NC2CCC2)c1)N1CCCn2c(cc3ccccc32)C1
InChIInChI=1S/C22H24N4O/c27-22(17-9-10-23-21(14-17)24-18-6-3-7-18)25-11-4-12-26-19(15-25)13-16-5-1-2-8-20(16)26/h1-2,5,8-10,13-14,18H,3-4,6-7,11-12,15H2,(H,23,24)
InChIKeyVKFYQVFEMOSYPJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.05
Rot. Bonds3

About [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone

[2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone (PubChem CID 146093993) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone.

Molecular Properties

Compound Name[2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone
PubChem CID146093993
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name[2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone
SMILESO=C(c1ccnc(NC2CCC2)c1)N1CCCn2c(cc3ccccc32)C1
InChIInChI=1S/C22H24N4O/c27-22(17-9-10-23-21(14-17)24-18-6-3-7-18)25-11-4-12-26-19(15-25)13-16-5-1-2-8-20(16)26/h1-2,5,8-10,13-14,18H,3-4,6-7,11-12,15H2,(H,23,24)
InChIKeyVKFYQVFEMOSYPJ-UHFFFAOYSA-N
XLogP4.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopentylamino)-4-pyridinyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 109166110
[2-(cyclopentylamino)-4-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109166097
[2-(cyclopentylamino)-4-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109166108
3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 69422557
2-(cyclobutylamino)-N-(1-pyridazin-3-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 166254401
methyl 3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 110646938
3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl(thiophen-2-yl)methanone
CID 110646888
5-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-N,N,2-trimethylbenzenesulfonamide
CID 110646920
6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 154838857
[2-(cyclopropylamino)-4-pyridinyl]-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 94820867
[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 70744470
2-(oxan-4-ylamino)pyridine-4-carboxylic acid
CID 43610330

Frequently Asked Questions

What is the IUPAC name of [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone?
The IUPAC name of [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone (CID 146093993) is [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone.
What is the SMILES notation for [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone?
The canonical SMILES for [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone is O=C(c1ccnc(NC2CCC2)c1)N1CCCn2c(cc3ccccc32)C1.
What is the InChIKey of [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone?
The InChIKey is VKFYQVFEMOSYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22(17-9-10-23-21(14-17)24-18-6-3-7-18)25-11-4-12-26-19(15-25)13-16-5-1-2-8-20(16)26/h1-2,5,8-10,13-14,18H,3-4,6-7,11-12,15H2,(H,23,24).
What are the key properties of [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone?
[2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone has a molecular weight of 360.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone is sourced from PubChem (CID 146093993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).