2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide

C42H47ClN10O3S — CID 171071216

IUPAC2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCC2(CC1)CC(Oc1ccc(C3=NCc4nnc(C)n4-c4sc(C)c(C)c43)nc1)C2)C(=O)NC1CCCCC1
InChIInChI=1S/C35H43N9O2S.C7H4ClNO/c1-21-22(2)47-34-31(21)32(39-20-30-42-41-23(3)44(30)34)28-11-9-25(19-38-28)46-26-17-35(18-26)13-15-43(16-14-35)29(37)12-10-27(36)33(45)40-24-7-5-4-6-8-24;8-7-3-6(10)2-1-5(7)4-9/h9-12,19,24,26,36-37H,4-8,13-18,20H2,1-3H3,(H,40,45);1-3,10H/b12-10-,36-27-,37-29-;
InChIKeyKWKLFJOFXJTBSB-PYTJCDTOSA-N
MW807.42 g/mol
LogP7.54
Rot. Bonds7

About 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide

2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide (PubChem CID 171071216) has the molecular formula C42H47ClN10O3S and a molecular weight of 807.42 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide
PubChem CID171071216
Molecular FormulaC42H47ClN10O3S
Molecular Weight807.42 g/mol
Exact Mass806.32
IUPAC Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCC2(CC1)CC(Oc1ccc(C3=NCc4nnc(C)n4-c4sc(C)c(C)c43)nc1)C2)C(=O)NC1CCCCC1
InChIInChI=1S/C35H43N9O2S.C7H4ClNO/c1-21-22(2)47-34-31(21)32(39-20-30-42-41-23(3)44(30)34)28-11-9-25(19-38-28)46-26-17-35(18-26)13-15-43(16-14-35)29(37)12-10-27(36)33(45)40-24-7-5-4-6-8-24;8-7-3-6(10)2-1-5(7)4-9/h9-12,19,24,26,36-37H,4-8,13-18,20H2,1-3H3,(H,40,45);1-3,10H/b12-10-,36-27-,37-29-;
InChIKeyKWKLFJOFXJTBSB-PYTJCDTOSA-N
XLogP7.54
TPSA189.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.42
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide (CID 171071216) is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide is N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCC2(CC1)CC(Oc1ccc(C3=NCc4nnc(C)n4-c4sc(C)c(C)c43)nc1)C2)C(=O)NC1CCCCC1.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide?
The InChIKey is KWKLFJOFXJTBSB-PYTJCDTOSA-N. The full InChI is InChI=1S/C35H43N9O2S.C7H4ClNO/c1-21-22(2)47-34-31(21)32(39-20-30-42-41-23(3)44(30)34)28-11-9-25(19-38-28)46-26-17-35(18-26)13-15-43(16-14-35)29(37)12-10-27(36)33(45)40-24-7-5-4-6-8-24;8-7-3-6(10)2-1-5(7)4-9/h9-12,19,24,26,36-37H,4-8,13-18,20H2,1-3H3,(H,40,45);1-3,10H/b12-10-,36-27-,37-29-;.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide?
2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide has a molecular weight of 807.42 g/mol, XLogP of 7.54, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pent-3-enamide is sourced from PubChem (CID 171071216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).