17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene

C18H19N3 — CID 12837762

IUPAC17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
SMILESC#CCN1CCN2c3ccccc3Cn3cccc3C2C1
InChIInChI=1S/C18H19N3/c1-2-9-19-11-12-21-16-7-4-3-6-15(16)13-20-10-5-8-17(20)18(21)14-19/h1,3-8,10,18H,9,11-14H2
InChIKeyDVOCGCVZKBDTQD-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.35
Rot. Bonds1

About 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene

17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene (PubChem CID 12837762) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene.

Molecular Properties

Compound Name17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
PubChem CID12837762
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
SMILESC#CCN1CCN2c3ccccc3Cn3cccc3C2C1
InChIInChI=1S/C18H19N3/c1-2-9-19-11-12-21-16-7-4-3-6-15(16)13-20-10-5-8-17(20)18(21)14-19/h1,3-8,10,18H,9,11-14H2
InChIKeyDVOCGCVZKBDTQD-UHFFFAOYSA-N
XLogP2.35
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
CID 12837731
6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride
CID 3040228
(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 57197565
6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine
CID 14976073
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
(7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene
CID 100608244
(Z)-but-2-enedioic acid;2-(17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaen-5-yl)ethanol
CID 70575114
6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride
CID 67780459
1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile
CID 167477192
4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butan-2-ol
CID 21116508

Frequently Asked Questions

What is the IUPAC name of 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
The IUPAC name of 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene (CID 12837762) is 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene.
What is the SMILES notation for 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
The canonical SMILES for 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene is C#CCN1CCN2c3ccccc3Cn3cccc3C2C1.
What is the InChIKey of 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
The InChIKey is DVOCGCVZKBDTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-2-9-19-11-12-21-16-7-4-3-6-15(16)13-20-10-5-8-17(20)18(21)14-19/h1,3-8,10,18H,9,11-14H2.
What are the key properties of 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene has a molecular weight of 277.37 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene is sourced from PubChem (CID 12837762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).