(12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C19H29N3O3S2 — CID 2015316

IUPAC(12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCC(OC)OC)c23)CO1
InChIInChI=1S/C19H29N3O3S2/c1-7-19(4)8-12-13(10-25-19)27-17-15(12)16(20-9-14(23-5)24-6)21-18(22-17)26-11(2)3/h11,14H,7-10H2,1-6H3,(H,20,21,22)/t19-/m1/s1
InChIKeyNLHARBAXOOGYNK-LJQANCHMSA-N
MW411.59 g/mol
LogP4.46
Rot. Bonds8

About (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

(12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 2015316) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name(12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID2015316
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name(12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCC(OC)OC)c23)CO1
InChIInChI=1S/C19H29N3O3S2/c1-7-19(4)8-12-13(10-25-19)27-17-15(12)16(20-9-14(23-5)24-6)21-18(22-17)26-11(2)3/h11,14H,7-10H2,1-6H3,(H,20,21,22)/t19-/m1/s1
InChIKeyNLHARBAXOOGYNK-LJQANCHMSA-N
XLogP4.46
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol
CID 2038001
(12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 3657013
(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2032520
(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2032519
3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
CID 3559968
2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium
CID 2011240
(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 3842041
N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 4540037
3-[[(12R)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium
CID 7524278
N-benzyl-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 4681336
ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate
CID 2002822
N-(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 4241713

Frequently Asked Questions

What is the IUPAC name of (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 2015316) is (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCC(OC)OC)c23)CO1.
What is the InChIKey of (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is NLHARBAXOOGYNK-LJQANCHMSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-7-19(4)8-12-13(10-25-19)27-17-15(12)16(20-9-14(23-5)24-6)21-18(22-17)26-11(2)3/h11,14H,7-10H2,1-6H3,(H,20,21,22)/t19-/m1/s1.
What are the key properties of (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
(12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 411.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 2015316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).