2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide

C44H53ClN10O3S — CID 171071578

IUPAC2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=N[C@@H](C)/C(=N\[H])N(/C(C)=N/[H])c5sc(C)c(C)c54)cn3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C37H49N9O2S.C7H4ClNO/c1-22-24(3)49-36-32(22)33(43-23(2)34(41)46(36)25(4)38)27-11-14-31(42-19-27)48-20-26-17-37(18-26)15-8-16-45(21-37)30(40)13-12-29(39)35(47)44-28-9-6-5-7-10-28;8-7-3-6(10)2-1-5(7)4-9/h11-14,19,23,26,28,38-41H,5-10,15-18,20-21H2,1-4H3,(H,44,47);1-3,10H/b13-12-,38-25+,39-29-,40-30-,41-34+;/t23-,26?,37?;/m0./s1
InChIKeyFTBRMXATNBKRAY-PAZPORINSA-N
MW837.49 g/mol
LogP8.57
Rot. Bonds8

About 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide

2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide (PubChem CID 171071578) has the molecular formula C44H53ClN10O3S and a molecular weight of 837.49 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide
PubChem CID171071578
Molecular FormulaC44H53ClN10O3S
Molecular Weight837.49 g/mol
Exact Mass836.37
IUPAC Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=N[C@@H](C)/C(=N\[H])N(/C(C)=N/[H])c5sc(C)c(C)c54)cn3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C37H49N9O2S.C7H4ClNO/c1-22-24(3)49-36-32(22)33(43-23(2)34(41)46(36)25(4)38)27-11-14-31(42-19-27)48-20-26-17-37(18-26)15-8-16-45(21-37)30(40)13-12-29(39)35(47)44-28-9-6-5-7-10-28;8-7-3-6(10)2-1-5(7)4-9/h11-14,19,23,26,28,38-41H,5-10,15-18,20-21H2,1-4H3,(H,44,47);1-3,10H/b13-12-,38-25+,39-29-,40-30-,41-34+;/t23-,26?,37?;/m0./s1
InChIKeyFTBRMXATNBKRAY-PAZPORINSA-N
XLogP8.57
TPSA209.48 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500837.49
LogP ≤ 58.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide (CID 171071578) is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide is N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=N[C@@H](C)/C(=N\[H])N(/C(C)=N/[H])c5sc(C)c(C)c54)cn3)C2)C1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide?
The InChIKey is FTBRMXATNBKRAY-PAZPORINSA-N. The full InChI is InChI=1S/C37H49N9O2S.C7H4ClNO/c1-22-24(3)49-36-32(22)33(43-23(2)34(41)46(36)25(4)38)27-11-14-31(42-19-27)48-20-26-17-37(18-26)15-8-16-45(21-37)30(40)13-12-29(39)35(47)44-28-9-6-5-7-10-28;8-7-3-6(10)2-1-5(7)4-9/h11-14,19,23,26,28,38-41H,5-10,15-18,20-21H2,1-4H3,(H,44,47);1-3,10H/b13-12-,38-25+,39-29-,40-30-,41-34+;/t23-,26?,37?;/m0./s1.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide?
2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide has a molecular weight of 837.49 g/mol, XLogP of 8.57, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-[(3S)-1-ethanimidoyl-2-imino-3,6,7-trimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide is sourced from PubChem (CID 171071578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).