(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

C22H25N5O2S — CID 2034018

IUPAC(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
SMILESCOc1ccc(CCNc2nc3sc4c(c3c3ncnn23)C[C@H](C)CC4)cc1OC
InChIInChI=1S/C22H25N5O2S/c1-13-4-7-18-15(10-13)19-20-24-12-25-27(20)22(26-21(19)30-18)23-9-8-14-5-6-16(28-2)17(11-14)29-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyMQBHTPUXVKJSDU-CYBMUJFWSA-N
MW423.54 g/mol
LogP4.14
Rot. Bonds6

About (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

(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 (PubChem CID 2034018) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2034018
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name(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
SMILESCOc1ccc(CCNc2nc3sc4c(c3c3ncnn23)C[C@H](C)CC4)cc1OC
InChIInChI=1S/C22H25N5O2S/c1-13-4-7-18-15(10-13)19-20-24-12-25-27(20)22(26-21(19)30-18)23-9-8-14-5-6-16(28-2)17(11-14)29-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyMQBHTPUXVKJSDU-CYBMUJFWSA-N
XLogP4.14
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(6S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1324677
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
(14R)-14-methyl-N-[[(2S)-oxolan-2-yl]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 2047874
(14S)-7-benzylsulfanyl-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2002578
(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
N-benzyl-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 2042445
(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 41062185
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92745986
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 2793199
14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4890563
2-[4-(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)piperazin-1-yl]ethanol
CID 665415
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCNc2nc3sc4c(c3c3ncnn23)C[C@H](C)CC4)cc1OC.
What is the InChIKey of (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?
The InChIKey is MQBHTPUXVKJSDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-13-4-7-18-15(10-13)19-20-24-12-25-27(20)22(26-21(19)30-18)23-9-8-14-5-6-16(28-2)17(11-14)29-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2034018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).