acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane

C32H39N7O2 — CID 171095362

IUPACacetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane
SMILESC#C.C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4cc5c(nc34)N3CCCCC3CO5)cc2C)=CC1.CCC
InChIInChI=1S/C27H29N7O2.C3H8.C2H2/c1-3-30-33-12-9-21(10-13-33)36-23-8-7-19(14-18(23)2)31-26-25-22(28-17-29-26)15-24-27(32-25)34-11-5-4-6-20(34)16-35-24;1-3-2;1-2/h3,7-10,12,14-15,17,20H,4-6,11,13,16H2,1-2H3,(H,28,29,31);3H2,1-2H3;1-2H/b30-3-;;
InChIKeyPHZJRZWATJVOKK-GQMRESBMSA-N
MW553.71 g/mol
LogP6.59
Rot. Bonds5

About acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane

acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane (PubChem CID 171095362) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane.

Molecular Properties

Compound Nameacetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane
PubChem CID171095362
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Nameacetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane
SMILESC#C.C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4cc5c(nc34)N3CCCCC3CO5)cc2C)=CC1.CCC
InChIInChI=1S/C27H29N7O2.C3H8.C2H2/c1-3-30-33-12-9-21(10-13-33)36-23-8-7-19(14-18(23)2)31-26-25-22(28-17-29-26)15-24-27(32-25)34-11-5-4-6-20(34)16-35-24;1-3-2;1-2/h3,7-10,12,14-15,17,20H,4-6,11,13,16H2,1-2H3,(H,28,29,31);3H2,1-2H3;1-2H/b30-3-;;
InChIKeyPHZJRZWATJVOKK-GQMRESBMSA-N
XLogP6.59
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane with MolForge

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Related Compounds

N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-17-oxa-4,6,11-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8-pentaen-3-amine
CID 171095572
5-ethyl-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095252
(15S)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-17-oxa-4,6,9,11-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 171095372
ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
CID 171094735
(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095520
N-[4-[[4-butan-2-yl-5-[ethenyl(methyl)amino]-2-pyridinyl]oxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171094650
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
CID 171095631
(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095297
but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine
CID 171095480
(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one
CID 171095585
6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine
CID 162428788
5-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095475

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane?
The IUPAC name of acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane (CID 171095362) is acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane.
What is the SMILES notation for acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane?
The canonical SMILES for acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane is C#C.C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4cc5c(nc34)N3CCCCC3CO5)cc2C)=CC1.CCC.
What is the InChIKey of acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane?
The InChIKey is PHZJRZWATJVOKK-GQMRESBMSA-N. The full InChI is InChI=1S/C27H29N7O2.C3H8.C2H2/c1-3-30-33-12-9-21(10-13-33)36-23-8-7-19(14-18(23)2)31-26-25-22(28-17-29-26)15-24-27(32-25)34-11-5-4-6-20(34)16-35-24;1-3-2;1-2/h3,7-10,12,14-15,17,20H,4-6,11,13,16H2,1-2H3,(H,28,29,31);3H2,1-2H3;1-2H/b30-3-;;.
What are the key properties of acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane?
acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane has a molecular weight of 553.71 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane is sourced from PubChem (CID 171095362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).