(15R)-N-(3-methoxypropyl)-15-methyl-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

C16H21N5OS — CID 2023290

IUPAC(15R)-N-(3-methoxypropyl)-15-methyl-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
SMILESCOCCCNc1nc2sc3c(c2c2ncnn12)[C@H](C)CCC3
InChIInChI=1S/C16H21N5OS/c1-10-5-3-6-11-12(10)13-14-18-9-19-21(14)16(20-15(13)23-11)17-7-4-8-22-2/h9-10H,3-8H2,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyWUDIZOUDYUCKNZ-SNVBAGLBSA-N
MW331.45 g/mol
LogP3.23
Rot. Bonds5

About (15R)-N-(3-methoxypropyl)-15-methyl-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

(15R)-N-(3-methoxypropyl)-15-methyl-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 2023290) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (15R)-N-(3-methoxypropyl)-15-methyl-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 Name(15R)-N-(3-methoxypropyl)-15-methyl-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 CID2023290
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(15R)-N-(3-methoxypropyl)-15-methyl-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
SMILESCOCCCNc1nc2sc3c(c2c2ncnn12)[C@H](C)CCC3
InChIInChI=1S/C16H21N5OS/c1-10-5-3-6-11-12(10)13-14-18-9-19-21(14)16(20-15(13)23-11)17-7-4-8-22-2/h9-10H,3-8H2,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyWUDIZOUDYUCKNZ-SNVBAGLBSA-N
XLogP3.23
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (15R)-N-(3-methoxypropyl)-15-methyl-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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Related Compounds

2-[[(15S)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl]amino]ethanol
CID 7734917
(2S)-1-[[(15R)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl]amino]propan-2-ol
CID 7723936
(15R)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-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 7724121
(15R)-N-cyclohexyl-15-methyl-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 2000500
N-(3-methoxypropyl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4889217
N',N'-diethyl-N-(14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)propane-1,3-diamine
CID 3702973
2-[2-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-7-ylamino)ethoxy]ethanol
CID 3801290
2-[4-[(15R)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl]piperazin-1-ium-1-yl]ethanol
CID 7174762
N-(2-phenylethyl)-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 3484643
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
(14R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-14-methyl-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 2034018
N-(3-ethoxypropyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4886581

Frequently Asked Questions

What is the IUPAC name of (15R)-N-(3-methoxypropyl)-15-methyl-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 (15R)-N-(3-methoxypropyl)-15-methyl-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 2023290) is (15R)-N-(3-methoxypropyl)-15-methyl-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 (15R)-N-(3-methoxypropyl)-15-methyl-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 (15R)-N-(3-methoxypropyl)-15-methyl-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 COCCCNc1nc2sc3c(c2c2ncnn12)[C@H](C)CCC3.
What is the InChIKey of (15R)-N-(3-methoxypropyl)-15-methyl-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 WUDIZOUDYUCKNZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-10-5-3-6-11-12(10)13-14-18-9-19-21(14)16(20-15(13)23-11)17-7-4-8-22-2/h9-10H,3-8H2,1-2H3,(H,17,20)/t10-/m1/s1.
What are the key properties of (15R)-N-(3-methoxypropyl)-15-methyl-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?
(15R)-N-(3-methoxypropyl)-15-methyl-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 331.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-N-(3-methoxypropyl)-15-methyl-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 2023290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).