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

C27H30ClN3 — CID 59927593

IUPAC13-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
SMILESCc1cccn1CCC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C27H30ClN3/c1-19-5-4-13-31(19)16-11-21-17-22-6-3-12-29-27(22)26(20-9-14-30(2)15-10-20)24-8-7-23(28)18-25(21)24/h3-8,12-13,17-18,20,26H,9-11,14-16H2,1-2H3
InChIKeySDIIVQQNHIZJRI-UHFFFAOYSA-N
MW432.01 g/mol
LogP6.26
Rot. Bonds4

About 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

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 (PubChem CID 59927593) has the molecular formula C27H30ClN3 and a molecular weight of 432.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID59927593
Molecular FormulaC27H30ClN3
Molecular Weight432.01 g/mol
Exact Mass431.21
IUPAC Name13-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
SMILESCc1cccn1CCC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C27H30ClN3/c1-19-5-4-13-31(19)16-11-21-17-22-6-3-12-29-27(22)26(20-9-14-30(2)15-10-20)24-8-7-23(28)18-25(21)24/h3-8,12-13,17-18,20,26H,9-11,14-16H2,1-2H3
InChIKeySDIIVQQNHIZJRI-UHFFFAOYSA-N
XLogP6.26
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.01
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
1-(13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)ethanone
CID 59927682
tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
CID 142277754
tert-butyl 4-[(2R)-13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 58707436
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
13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 18715170
13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59927675
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccn1CCC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is SDIIVQQNHIZJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3/c1-19-5-4-13-31(19)16-11-21-17-22-6-3-12-29-27(22)26(20-9-14-30(2)15-10-20)24-8-7-23(28)18-25(21)24/h3-8,12-13,17-18,20,26H,9-11,14-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 432.01 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59927593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).