5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C25H30ClN5O3 — CID 71157367

IUPAC5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESCCCN(CCCNCc1cc2c(cn1)OCCO2)CC1Cn2c(=O)ccc3ncc(Cl)c1c32
InChIInChI=1S/C25H30ClN5O3/c1-2-7-30(8-3-6-27-12-18-11-21-22(14-28-18)34-10-9-33-21)15-17-16-31-23(32)5-4-20-25(31)24(17)19(26)13-29-20/h4-5,11,13-14,17,27H,2-3,6-10,12,15-16H2,1H3
InChIKeyRFATVWCYIQYXQA-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.21
Rot. Bonds10

About 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 71157367) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID71157367
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESCCCN(CCCNCc1cc2c(cn1)OCCO2)CC1Cn2c(=O)ccc3ncc(Cl)c1c32
InChIInChI=1S/C25H30ClN5O3/c1-2-7-30(8-3-6-27-12-18-11-21-22(14-28-18)34-10-9-33-21)15-17-16-31-23(32)5-4-20-25(31)24(17)19(26)13-29-20/h4-5,11,13-14,17,27H,2-3,6-10,12,15-16H2,1H3
InChIKeyRFATVWCYIQYXQA-UHFFFAOYSA-N
XLogP3.21
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 71157367) is 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is CCCN(CCCNCc1cc2c(cn1)OCCO2)CC1Cn2c(=O)ccc3ncc(Cl)c1c32.
What is the InChIKey of 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is RFATVWCYIQYXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-2-7-30(8-3-6-27-12-18-11-21-22(14-28-18)34-10-9-33-21)15-17-16-31-23(32)5-4-20-25(31)24(17)19(26)13-29-20/h4-5,11,13-14,17,27H,2-3,6-10,12,15-16H2,1H3.
What are the key properties of 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 484.00 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)propyl-propylamino]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 71157367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).