(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone

C23H30N4O4 — CID 163312698

IUPAC(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)c3cn4c(n3)CCNCC4)CC1)OCC2
InChIInChI=1S/C23H30N4O4/c1-29-19-13-16-4-12-31-23(17(16)14-20(19)30-2)5-9-26(10-6-23)22(28)18-15-27-11-8-24-7-3-21(27)25-18/h13-15,24H,3-12H2,1-2H3
InChIKeyNTBKOWNXPUJSDE-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.75
Rot. Bonds3

About (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone

(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone (PubChem CID 163312698) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
PubChem CID163312698
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)c3cn4c(n3)CCNCC4)CC1)OCC2
InChIInChI=1S/C23H30N4O4/c1-29-19-13-16-4-12-31-23(17(16)14-20(19)30-2)5-9-26(10-6-23)22(28)18-15-27-11-8-24-7-3-21(27)25-18/h13-15,24H,3-12H2,1-2H3
InChIKeyNTBKOWNXPUJSDE-UHFFFAOYSA-N
XLogP1.75
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone?
The IUPAC name of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone (CID 163312698) is (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone is COc1cc2c(cc1OC)C1(CCN(C(=O)c3cn4c(n3)CCNCC4)CC1)OCC2.
What is the InChIKey of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone?
The InChIKey is NTBKOWNXPUJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-29-19-13-16-4-12-31-23(17(16)14-20(19)30-2)5-9-26(10-6-23)22(28)18-15-27-11-8-24-7-3-21(27)25-18/h13-15,24H,3-12H2,1-2H3.
What are the key properties of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone?
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone has a molecular weight of 426.52 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 163312698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).