N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C18H18N6O3 — CID 146416181

IUPACN-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)cc3c2n1C[C@@H](CO)O3
InChIInChI=1S/C18H18N6O3/c1-3-24-14(4-10(2)22-24)17(26)21-18-20-13-5-11(7-19)6-15-16(13)23(18)8-12(9-25)27-15/h4-6,12,25H,3,8-9H2,1-2H3,(H,20,21,26)/t12-/m0/s1
InChIKeyCDLYRAUQFCAXRO-LBPRGKRZSA-N
MW366.38 g/mol
LogP1.44
Rot. Bonds4

About N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 146416181) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID146416181
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC NameN-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)cc3c2n1C[C@@H](CO)O3
InChIInChI=1S/C18H18N6O3/c1-3-24-14(4-10(2)22-24)17(26)21-18-20-13-5-11(7-19)6-15-16(13)23(18)8-12(9-25)27-15/h4-6,12,25H,3,8-9H2,1-2H3,(H,20,21,26)/t12-/m0/s1
InChIKeyCDLYRAUQFCAXRO-LBPRGKRZSA-N
XLogP1.44
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-(6-cyanospiro[9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 146416307
N-(6-cyano-11,11-dimethyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 146416190
(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-16-(1-methylazetidin-3-yl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11,21-dicarboxamide
CID 155146472
2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid
CID 170008519
N-(6-cyano-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1-ethyl-4-fluoro-3-methylpyrazole-5-carboxamide
CID 163579234
(5S)-11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid
CID 155020962
11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-methyl-2-oxa-6,10,12-triazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide
CID 155021049
N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 175439765
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-11-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 156543661
11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid
CID 155021201
(11S)-11-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 166765422
methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
CID 153387250

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 146416181) is N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)cc3c2n1C[C@@H](CO)O3.
What is the InChIKey of N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is CDLYRAUQFCAXRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-3-24-14(4-10(2)22-24)17(26)21-18-20-13-5-11(7-19)6-15-16(13)23(18)8-12(9-25)27-15/h4-6,12,25H,3,8-9H2,1-2H3,(H,20,21,26)/t12-/m0/s1.
What are the key properties of N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146416181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).