(1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene

C24H26ClN3 — CID 91277294

IUPAC(1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(Cl)nc2)[C@@H]2CC3CC1CN(C3)C2
InChIInChI=1S/C24H26ClN3/c1-15-2-4-21-20(8-15)23-18-9-17-10-19(14-27(12-17)13-18)24(23)28(21)7-6-16-3-5-22(25)26-11-16/h2-5,8,11,17-19H,6-7,9-10,12-14H2,1H3/t17?,18?,19-/m1/s1
InChIKeyIIZXXHLPCMWMKK-CTWPCTMYSA-N
MW391.95 g/mol
LogP5.15
Rot. Bonds3

About (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene

(1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene (PubChem CID 91277294) has the molecular formula C24H26ClN3 and a molecular weight of 391.95 g/mol. Its IUPAC name is (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name(1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene
PubChem CID91277294
Molecular FormulaC24H26ClN3
Molecular Weight391.95 g/mol
Exact Mass391.18
IUPAC Name(1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(Cl)nc2)[C@@H]2CC3CC1CN(C3)C2
InChIInChI=1S/C24H26ClN3/c1-15-2-4-21-20(8-15)23-18-9-17-10-19(14-27(12-17)13-18)24(23)28(21)7-6-16-3-5-22(25)26-11-16/h2-5,8,11,17-19H,6-7,9-10,12-14H2,1H3/t17?,18?,19-/m1/s1
InChIKeyIIZXXHLPCMWMKK-CTWPCTMYSA-N
XLogP5.15
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.95
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene (CID 91277294) is (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene is Cc1ccc2c(c1)c1c(n2CCc2ccc(Cl)nc2)[C@@H]2CC3CC1CN(C3)C2.
What is the InChIKey of (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene?
The InChIKey is IIZXXHLPCMWMKK-CTWPCTMYSA-N. The full InChI is InChI=1S/C24H26ClN3/c1-15-2-4-21-20(8-15)23-18-9-17-10-19(14-27(12-17)13-18)24(23)28(21)7-6-16-3-5-22(25)26-11-16/h2-5,8,11,17-19H,6-7,9-10,12-14H2,1H3/t17?,18?,19-/m1/s1.
What are the key properties of (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene?
(1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene has a molecular weight of 391.95 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 91277294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).