N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide

C21H27N5O2 — CID 156694058

IUPACN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1CC13CCCC21C3
InChIInChI=1S/C21H27N5O2/c1-19(2,3)14(11-27)24-18(28)16-13-9-20-5-4-6-21(20,12-20)17(13)26(25-16)15-10-22-7-8-23-15/h7-8,10,14,27H,4-6,9,11-12H2,1-3H3,(H,24,28)/t14-,20?,21?/m1/s1
InChIKeyLJFZKAGHKMQRMW-OZJRSANCSA-N
MW381.48 g/mol
LogP2.17
Rot. Bonds4

About N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide (PubChem CID 156694058) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
PubChem CID156694058
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1CC13CCCC21C3
InChIInChI=1S/C21H27N5O2/c1-19(2,3)14(11-27)24-18(28)16-13-9-20-5-4-6-21(20,12-20)17(13)26(25-16)15-10-22-7-8-23-15/h7-8,10,14,27H,4-6,9,11-12H2,1-3H3,(H,24,28)/t14-,20?,21?/m1/s1
InChIKeyLJFZKAGHKMQRMW-OZJRSANCSA-N
XLogP2.17
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
CID 175350763
(2S,4S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030838
(4aR,7aR)-5,5-difluoro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-1-(4-oxidopyrazin-4-ium-2-yl)-4a,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxamide
CID 175097513
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-10-(4-oxidopyrazin-4-ium-2-yl)-9,10-diazatricyclo[5.3.0.02,5]deca-1(7),8-diene-8-carboxamide
CID 175104755
(2R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 140592512
(2R,4R)-9-(2-chloro-4-pyridinyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123313365
N-tert-butyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600426
methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 121373444
1-ethyl-8-pyrazin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692393
(2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123736137
(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide
CID 135305269
(2R,4R)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123480106

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide (CID 156694058) is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide is CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1CC13CCCC21C3.
What is the InChIKey of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
The InChIKey is LJFZKAGHKMQRMW-OZJRSANCSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-19(2,3)14(11-27)24-18(28)16-13-9-20-5-4-6-21(20,12-20)17(13)26(25-16)15-10-22-7-8-23-15/h7-8,10,14,27H,4-6,9,11-12H2,1-3H3,(H,24,28)/t14-,20?,21?/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 156694058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).