10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C25H32N2 — CID 142177333

IUPAC10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCCCCC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(C)cc21
InChIInChI=1S/C25H32N2/c1-4-5-7-20-17-21-8-6-13-26-25(21)24(19-11-14-27(3)15-12-19)22-10-9-18(2)16-23(20)22/h6,8-10,13,16-17,19,24H,4-5,7,11-12,14-15H2,1-3H3
InChIKeyIHGJHWKVAYJMLM-UHFFFAOYSA-N
MW360.55 g/mol
LogP5.91
Rot. Bonds4

About 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 142177333) has the molecular formula C25H32N2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID142177333
Molecular FormulaC25H32N2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC Name10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCCCCC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(C)cc21
InChIInChI=1S/C25H32N2/c1-4-5-7-20-17-21-8-6-13-26-25(21)24(19-11-14-27(3)15-12-19)22-10-9-18(2)16-23(20)22/h6,8-10,13,16-17,19,24H,4-5,7,11-12,14-15H2,1-3H3
InChIKeyIHGJHWKVAYJMLM-UHFFFAOYSA-N
XLogP5.91
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Related Compounds

13-chloro-2-(1-methylpiperidin-4-yl)-10-[2-(2-methylpyrrol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59927593
13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane
CID 158616254
methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
CID 142252128
(Z)-but-2-ene;9-butyl-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;prop-1-ene
CID 142119296
ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59677283
3-[13-methyl-2-(1-methylsulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propylidenephosphane
CID 142119640
1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(3H-pyrrol-5-yl)pentan-3-ol
CID 59122684
1-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]pyrrolidin-2-one
CID 20633234
13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 14340294
tert-butyl 4-(13-chloro-9-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;5-methyl-1H-imidazole
CID 142252163
13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole
CID 142251798
[4-[13-chloro-10-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-(10-ethyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid
CID 91004818

Frequently Asked Questions

What is the IUPAC name of 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 142177333) is 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CCCCC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(C)cc21.
What is the InChIKey of 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is IHGJHWKVAYJMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2/c1-4-5-7-20-17-21-8-6-13-26-25(21)24(19-11-14-27(3)15-12-19)22-10-9-18(2)16-23(20)22/h6,8-10,13,16-17,19,24H,4-5,7,11-12,14-15H2,1-3H3.
What are the key properties of 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 360.55 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 142177333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).