9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C22H19N — CID 167379501

IUPAC9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(C(C)(C)C)c3c4c([2H])c([2H])c([2H])c([2H])c4n2c13
InChIInChI=1S/C22H19N/c1-22(2,3)17-13-12-15-14-8-4-6-10-18(14)23-19-11-7-5-9-16(19)20(17)21(15)23/h4-13H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyYWQVNXJDHGZBIV-MIPJZDBJSA-N
MW307.46 g/mol
LogP6.13
Rot. Bonds

About 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 167379501) has the molecular formula C22H19N and a molecular weight of 307.46 g/mol. Its IUPAC name is 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID167379501
Molecular FormulaC22H19N
Molecular Weight307.46 g/mol
Exact Mass307.21
IUPAC Name9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(C(C)(C)C)c3c4c([2H])c([2H])c([2H])c([2H])c4n2c13
InChIInChI=1S/C22H19N/c1-22(2,3)17-13-12-15-14-8-4-6-10-18(14)23-19-11-7-5-9-16(19)20(17)21(15)23/h4-13H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyYWQVNXJDHGZBIV-MIPJZDBJSA-N
XLogP6.13
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene with MolForge

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Related Compounds

3,7,8,9,10,13,14,15,18,22,23,24,25,28,29,30-hexadecadeuterio-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6,8,10,12(32),13,15,18,21,23,25,27(31),28-pentadecaene
CID 164841227
13,28-dichloro-7,8,9,10,22,23,24,25-octadeuterio-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene
CID 164841582
9-[(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)methyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 167379526
3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-13-N,13-N,28-N,28-N-tetrakis(2,5-dimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841421
7,8,9,10,13,14,15,22,23,24,25,28,29,30-tetradecadeuterio-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6,8,10,12(32),13,15,18,21,23,25,27(31),28-pentadecaene
CID 164841395
7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 164841428
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(3,4,5,6,9,11,14,16,17-nonadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(2,3,4,6-tetradeuterio-5-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167681968
13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841309
3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
CID 167571385
3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841677
3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-26-[5,6,7,8,9,10-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 167625703
3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-13-N,28-N-diphenyl-13-N,28-N-bis(6-phenyldibenzofuran-4-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841232

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 167379501) is 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(C(C)(C)C)c3c4c([2H])c([2H])c([2H])c([2H])c4n2c13.
What is the InChIKey of 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is YWQVNXJDHGZBIV-MIPJZDBJSA-N. The full InChI is InChI=1S/C22H19N/c1-22(2,3)17-13-12-15-14-8-4-6-10-18(14)23-19-11-7-5-9-16(19)20(17)21(15)23/h4-13H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.
What are the key properties of 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 307.46 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3,4,5,6,10,11,14,15,16,17-decadeuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 167379501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).