2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide

C44H51ClN10O3S — CID 171071485

IUPAC2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)nc3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C37H47N9O2S.C7H4ClNO/c1-22-24(3)49-36-32(22)33(41-23(2)34-44-43-25(4)46(34)36)30-13-11-28(19-40-30)48-20-26-17-37(18-26)15-8-16-45(21-37)31(39)14-12-29(38)35(47)42-27-9-6-5-7-10-27;8-7-3-6(10)2-1-5(7)4-9/h11-14,19,23,26-27,38-39H,5-10,15-18,20-21H2,1-4H3,(H,42,47);1-3,10H/b14-12-,38-29-,39-31-;/t23-,26?,37?;/m0./s1
InChIKeyLSRPZFIJWKRYKM-USMDKGBYSA-N
MW835.48 g/mol
LogP8.35
Rot. Bonds8

About 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide

2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide (PubChem CID 171071485) has the molecular formula C44H51ClN10O3S and a molecular weight of 835.48 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide
PubChem CID171071485
Molecular FormulaC44H51ClN10O3S
Molecular Weight835.48 g/mol
Exact Mass834.36
IUPAC Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)nc3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C37H47N9O2S.C7H4ClNO/c1-22-24(3)49-36-32(22)33(41-23(2)34-44-43-25(4)46(34)36)30-13-11-28(19-40-30)48-20-26-17-37(18-26)15-8-16-45(21-37)31(39)14-12-29(38)35(47)42-27-9-6-5-7-10-27;8-7-3-6(10)2-1-5(7)4-9/h11-14,19,23,26-27,38-39H,5-10,15-18,20-21H2,1-4H3,(H,42,47);1-3,10H/b14-12-,38-29-,39-31-;/t23-,26?,37?;/m0./s1
InChIKeyLSRPZFIJWKRYKM-USMDKGBYSA-N
XLogP8.35
TPSA189.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.48
LogP ≤ 58.35
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'}

Analyze 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide (CID 171071485) is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide is N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)nc3)C2)C1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide?
The InChIKey is LSRPZFIJWKRYKM-USMDKGBYSA-N. The full InChI is InChI=1S/C37H47N9O2S.C7H4ClNO/c1-22-24(3)49-36-32(22)33(41-23(2)34-44-43-25(4)46(34)36)30-13-11-28(19-40-30)48-20-26-17-37(18-26)15-8-16-45(21-37)31(39)14-12-29(38)35(47)42-27-9-6-5-7-10-27;8-7-3-6(10)2-1-5(7)4-9/h11-14,19,23,26-27,38-39H,5-10,15-18,20-21H2,1-4H3,(H,42,47);1-3,10H/b14-12-,38-29-,39-31-;/t23-,26?,37?;/m0./s1.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide?
2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide has a molecular weight of 835.48 g/mol, XLogP of 8.35, 8 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-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide is sourced from PubChem (CID 171071485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).