3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C27H37N3O5 — CID 23324585

IUPAC3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(N(C)CCCN1CCc3cc(OC)c(OC)cc3NC1=O)CC2
InChIInChI=1S/C27H37N3O5/c1-29(21-8-7-18-14-23(32-2)25(34-4)16-20(18)13-21)10-6-11-30-12-9-19-15-24(33-3)26(35-5)17-22(19)28-27(30)31/h14-17,21H,6-13H2,1-5H3,(H,28,31)
InChIKeyXDZWSXGDVKWLJR-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.99
Rot. Bonds9

About 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 23324585) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID23324585
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(N(C)CCCN1CCc3cc(OC)c(OC)cc3NC1=O)CC2
InChIInChI=1S/C27H37N3O5/c1-29(21-8-7-18-14-23(32-2)25(34-4)16-20(18)13-21)10-6-11-30-12-9-19-15-24(33-3)26(35-5)17-22(19)28-27(30)31/h14-17,21H,6-13H2,1-5H3,(H,28,31)
InChIKeyXDZWSXGDVKWLJR-UHFFFAOYSA-N
XLogP3.99
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 23324585) is 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1cc2c(cc1OC)CC(N(C)CCCN1CCc3cc(OC)c(OC)cc3NC1=O)CC2.
What is the InChIKey of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is XDZWSXGDVKWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-29(21-8-7-18-14-23(32-2)25(34-4)16-20(18)13-21)10-6-11-30-12-9-19-15-24(33-3)26(35-5)17-22(19)28-27(30)31/h14-17,21H,6-13H2,1-5H3,(H,28,31).
What are the key properties of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 483.61 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 23324585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).