N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C25H35NO3S2 — CID 16563782

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCC(C)C(NC(=O)C1CC2CCCC(C1)C21SCCS1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H35NO3S2/c1-16(2)23(17-7-8-21-22(15-17)29-10-4-9-28-21)26-24(27)18-13-19-5-3-6-20(14-18)25(19)30-11-12-31-25/h7-8,15-16,18-20,23H,3-6,9-14H2,1-2H3,(H,26,27)
InChIKeyACVNDPUMJQVGJW-UHFFFAOYSA-N
MW461.69 g/mol
LogP5.66
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 16563782) has the molecular formula C25H35NO3S2 and a molecular weight of 461.69 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID16563782
Molecular FormulaC25H35NO3S2
Molecular Weight461.69 g/mol
Exact Mass461.21
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCC(C)C(NC(=O)C1CC2CCCC(C1)C21SCCS1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H35NO3S2/c1-16(2)23(17-7-8-21-22(15-17)29-10-4-9-28-21)26-24(27)18-13-19-5-3-6-20(14-18)25(19)30-11-12-31-25/h7-8,15-16,18-20,23H,3-6,9-14H2,1-2H3,(H,26,27)
InChIKeyACVNDPUMJQVGJW-UHFFFAOYSA-N
XLogP5.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119691916
(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide
CID 39996519
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 56574951
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427422
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 51924562
2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide
CID 43022127
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 40855407
(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8546978

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 16563782) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is CC(C)C(NC(=O)C1CC2CCCC(C1)C21SCCS1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is ACVNDPUMJQVGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S2/c1-16(2)23(17-7-8-21-22(15-17)29-10-4-9-28-21)26-24(27)18-13-19-5-3-6-20(14-18)25(19)30-11-12-31-25/h7-8,15-16,18-20,23H,3-6,9-14H2,1-2H3,(H,26,27).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 461.69 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 16563782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).