7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine

C27H36ClN5 — CID 165114241

IUPAC7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine
SMILESCN1CC(N2CCC(c3cc(Cl)c4c(c3)Nc3nccc(N5CCCCC5)c3CC4)CC2)C1
InChIInChI=1S/C27H36ClN5/c1-31-17-21(18-31)32-13-8-19(9-14-32)20-15-24(28)22-5-6-23-26(33-11-3-2-4-12-33)7-10-29-27(23)30-25(22)16-20/h7,10,15-16,19,21H,2-6,8-9,11-14,17-18H2,1H3,(H,29,30)
InChIKeyTYUFBTWYVFWLMZ-UHFFFAOYSA-N
MW466.07 g/mol
LogP5.06
Rot. Bonds3

About 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine

7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine (PubChem CID 165114241) has the molecular formula C27H36ClN5 and a molecular weight of 466.07 g/mol. Its IUPAC name is 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine.

Molecular Properties

Compound Name7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine
PubChem CID165114241
Molecular FormulaC27H36ClN5
Molecular Weight466.07 g/mol
Exact Mass465.27
IUPAC Name7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine
SMILESCN1CC(N2CCC(c3cc(Cl)c4c(c3)Nc3nccc(N5CCCCC5)c3CC4)CC2)C1
InChIInChI=1S/C27H36ClN5/c1-31-17-21(18-31)32-13-8-19(9-14-32)20-15-24(28)22-5-6-23-26(33-11-3-2-4-12-33)7-10-29-27(23)30-25(22)16-20/h7,10,15-16,19,21H,2-6,8-9,11-14,17-18H2,1H3,(H,29,30)
InChIKeyTYUFBTWYVFWLMZ-UHFFFAOYSA-N
XLogP5.06
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.07
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine?
The IUPAC name of 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine (CID 165114241) is 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine.
What is the SMILES notation for 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine?
The canonical SMILES for 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine is CN1CC(N2CCC(c3cc(Cl)c4c(c3)Nc3nccc(N5CCCCC5)c3CC4)CC2)C1.
What is the InChIKey of 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine?
The InChIKey is TYUFBTWYVFWLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5/c1-31-17-21(18-31)32-13-8-19(9-14-32)20-15-24(28)22-5-6-23-26(33-11-3-2-4-12-33)7-10-29-27(23)30-25(22)16-20/h7,10,15-16,19,21H,2-6,8-9,11-14,17-18H2,1H3,(H,29,30).
What are the key properties of 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine?
7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine has a molecular weight of 466.07 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine is sourced from PubChem (CID 165114241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).