8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C26H31ClN4O4 — CID 140531073

IUPAC8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(CN2CCCCC2)c2cccnc2)O1
InChIInChI=1S/C26H31ClN4O4/c27-21-7-6-20-19(10-12-29-17-26(20)34-23(32)8-9-24(33)35-26)25(21)30-22(18-5-4-11-28-15-18)16-31-13-2-1-3-14-31/h4-7,11,15,22,29-30H,1-3,8-10,12-14,16-17H2
InChIKeyCUZRWYRRTKREMY-UHFFFAOYSA-N
MW499.01 g/mol
LogP3.55
Rot. Bonds5

About 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140531073) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140531073
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(CN2CCCCC2)c2cccnc2)O1
InChIInChI=1S/C26H31ClN4O4/c27-21-7-6-20-19(10-12-29-17-26(20)34-23(32)8-9-24(33)35-26)25(21)30-22(18-5-4-11-28-15-18)16-31-13-2-1-3-14-31/h4-7,11,15,22,29-30H,1-3,8-10,12-14,16-17H2
InChIKeyCUZRWYRRTKREMY-UHFFFAOYSA-N
XLogP3.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140531073) is 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(CN2CCCCC2)c2cccnc2)O1.
What is the InChIKey of 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is CUZRWYRRTKREMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c27-21-7-6-20-19(10-12-29-17-26(20)34-23(32)8-9-24(33)35-26)25(21)30-22(18-5-4-11-28-15-18)16-31-13-2-1-3-14-31/h4-7,11,15,22,29-30H,1-3,8-10,12-14,16-17H2.
What are the key properties of 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 499.01 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(2-piperidin-1-yl-1-pyridin-3-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140531073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).