8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C26H32ClN3O4 — CID 140534779

IUPAC8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCN(c1ccc(CCC(C)(C)C)cn1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C26H32ClN3O4/c1-25(2,3)13-11-17-5-8-21(29-15-17)30(4)24-18-12-14-28-16-26(19(18)6-7-20(24)27)33-22(31)9-10-23(32)34-26/h5-8,15,28H,9-14,16H2,1-4H3
InChIKeyBMRJWYWPECJUDP-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.66
Rot. Bonds4

About 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534779) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534779
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCN(c1ccc(CCC(C)(C)C)cn1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C26H32ClN3O4/c1-25(2,3)13-11-17-5-8-21(29-15-17)30(4)24-18-12-14-28-16-26(19(18)6-7-20(24)27)33-22(31)9-10-23(32)34-26/h5-8,15,28H,9-14,16H2,1-4H3
InChIKeyBMRJWYWPECJUDP-UHFFFAOYSA-N
XLogP4.66
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]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-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534779) is 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]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-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CN(c1ccc(CCC(C)(C)C)cn1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1.
What is the InChIKey of 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is BMRJWYWPECJUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-25(2,3)13-11-17-5-8-21(29-15-17)30(4)24-18-12-14-28-16-26(19(18)6-7-20(24)27)33-22(31)9-10-23(32)34-26/h5-8,15,28H,9-14,16H2,1-4H3.
What are the key properties of 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 486.01 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[5-(3,3-dimethylbutyl)-2-pyridinyl]-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).