3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide

C17H17N5 — CID 10062877

IUPAC3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide
SMILESN#C/N=C1\N2CCC3(CC2)c2[nH]c4ccccc4c2CCN13
InChIInChI=1S/C17H17N5/c18-11-19-16-21-9-6-17(7-10-21)15-13(5-8-22(16)17)12-3-1-2-4-14(12)20-15/h1-4,20H,5-10H2/b19-16+
InChIKeyKTWRLTOXXXTUDY-KNTRCKAVSA-N
MW291.36 g/mol
LogP2.17
Rot. Bonds

About 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide

3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide (PubChem CID 10062877) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide.

Molecular Properties

Compound Name3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide
PubChem CID10062877
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide
SMILESN#C/N=C1\N2CCC3(CC2)c2[nH]c4ccccc4c2CCN13
InChIInChI=1S/C17H17N5/c18-11-19-16-21-9-6-17(7-10-21)15-13(5-8-22(16)17)12-3-1-2-4-14(12)20-15/h1-4,20H,5-10H2/b19-16+
InChIKeyKTWRLTOXXXTUDY-KNTRCKAVSA-N
XLogP2.17
TPSA58.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714
(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 102440811
2-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 12620465
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CID 3801996
15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
CID 12863276
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
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1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]
CID 3076353
(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 92966422
(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
CID 162788262

Frequently Asked Questions

What is the IUPAC name of 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide?
The IUPAC name of 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide (CID 10062877) is 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide.
What is the SMILES notation for 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide?
The canonical SMILES for 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide is N#C/N=C1\N2CCC3(CC2)c2[nH]c4ccccc4c2CCN13.
What is the InChIKey of 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide?
The InChIKey is KTWRLTOXXXTUDY-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H17N5/c18-11-19-16-21-9-6-17(7-10-21)15-13(5-8-22(16)17)12-3-1-2-4-14(12)20-15/h1-4,20H,5-10H2/b19-16+.
What are the key properties of 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide?
3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide has a molecular weight of 291.36 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide is sourced from PubChem (CID 10062877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).