13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C24H26ClN3 — CID 71124208

IUPAC13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2C1CCN(Cc2cc[nH]c2)CC1
InChIInChI=1S/C24H26ClN3/c25-21-5-6-22-20(14-21)4-3-19-2-1-10-27-24(19)23(22)18-8-12-28(13-9-18)16-17-7-11-26-15-17/h1-2,5-7,10-11,14-15,18,23,26H,3-4,8-9,12-13,16H2
InChIKeyNFZBRRZKCRUIKS-UHFFFAOYSA-N
MW391.95 g/mol
LogP5.21
Rot. Bonds3

About 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 71124208) has the molecular formula C24H26ClN3 and a molecular weight of 391.95 g/mol. Its IUPAC name is 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID71124208
Molecular FormulaC24H26ClN3
Molecular Weight391.95 g/mol
Exact Mass391.18
IUPAC Name13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2C1CCN(Cc2cc[nH]c2)CC1
InChIInChI=1S/C24H26ClN3/c25-21-5-6-22-20(14-21)4-3-19-2-1-10-27-24(19)23(22)18-8-12-28(13-9-18)16-17-7-11-26-15-17/h1-2,5-7,10-11,14-15,18,23,26H,3-4,8-9,12-13,16H2
InChIKeyNFZBRRZKCRUIKS-UHFFFAOYSA-N
XLogP5.21
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Related Compounds

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
N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N-[3-(1H-imidazol-5-yl)propyl]-3-(1H-pyrrol-3-yl)propan-1-amine
CID 142130125
13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
CID 10490611
tert-butyl 4-[1-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 71033303
13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 158900715
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10366632
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
CID 10646414
(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 59880724
13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
CID 142072287
2-(1-acetylpiperidin-4-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10790910
1-[4-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10766655
1-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10504414

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 71124208) is 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2C1CCN(Cc2cc[nH]c2)CC1.
What is the InChIKey of 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is NFZBRRZKCRUIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3/c25-21-5-6-22-20(14-21)4-3-19-2-1-10-27-24(19)23(22)18-8-12-28(13-9-18)16-17-7-11-26-15-17/h1-2,5-7,10-11,14-15,18,23,26H,3-4,8-9,12-13,16H2.
What are the key properties of 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 391.95 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 71124208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).