14,14-dimethyl-N-pentyl-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

C17H23N5OS — CID 3742604

IUPAC14,14-dimethyl-N-pentyl-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
SMILESCCCCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C17H23N5OS/c1-4-5-6-7-18-16-21-15-13(14-19-10-20-22(14)16)11-8-17(2,3)23-9-12(11)24-15/h10H,4-9H2,1-3H3,(H,18,21)
InChIKeyMRHMBIJEWOHCQN-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.79
Rot. Bonds5

About 14,14-dimethyl-N-pentyl-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

14,14-dimethyl-N-pentyl-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 3742604) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 14,14-dimethyl-N-pentyl-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 Name14,14-dimethyl-N-pentyl-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 CID3742604
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name14,14-dimethyl-N-pentyl-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
SMILESCCCCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C17H23N5OS/c1-4-5-6-7-18-16-21-15-13(14-19-10-20-22(14)16)11-8-17(2,3)23-9-12(11)24-15/h10H,4-9H2,1-3H3,(H,18,21)
InChIKeyMRHMBIJEWOHCQN-UHFFFAOYSA-N
XLogP3.79
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-N-pentyl-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

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-N-pentyl-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 14,14-dimethyl-N-pentyl-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 3742604) is 14,14-dimethyl-N-pentyl-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 14,14-dimethyl-N-pentyl-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 14,14-dimethyl-N-pentyl-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 CCCCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3.
What is the InChIKey of 14,14-dimethyl-N-pentyl-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 MRHMBIJEWOHCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-4-5-6-7-18-16-21-15-13(14-19-10-20-22(14)16)11-8-17(2,3)23-9-12(11)24-15/h10H,4-9H2,1-3H3,(H,18,21).
What are the key properties of 14,14-dimethyl-N-pentyl-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?
14,14-dimethyl-N-pentyl-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 345.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-N-pentyl-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 3742604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).