N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

C17H23N5O2S — CID 3699029

IUPACN-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESCCOCCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C17H23N5O2S/c1-4-23-7-5-6-18-16-21-15-13(14-19-10-20-22(14)16)11-8-17(2,3)24-9-12(11)25-15/h10H,4-9H2,1-3H3,(H,18,21)
InChIKeyOPIGYIQOCGBYCK-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.03
Rot. Bonds6

About N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (PubChem CID 3699029) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
PubChem CID3699029
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESCCOCCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C17H23N5O2S/c1-4-23-7-5-6-18-16-21-15-13(14-19-10-20-22(14)16)11-8-17(2,3)24-9-12(11)25-15/h10H,4-9H2,1-3H3,(H,18,21)
InChIKeyOPIGYIQOCGBYCK-UHFFFAOYSA-N
XLogP3.03
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The IUPAC name of N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (CID 3699029) is N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The canonical SMILES for N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is CCOCCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3.
What is the InChIKey of N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The InChIKey is OPIGYIQOCGBYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-4-23-7-5-6-18-16-21-15-13(14-19-10-20-22(14)16)11-8-17(2,3)24-9-12(11)25-15/h10H,4-9H2,1-3H3,(H,18,21).
What are the key properties of N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine has a molecular weight of 361.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is sourced from PubChem (CID 3699029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).