[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium

C47H63ClN9O2S+ — CID 171071453

IUPAC[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium
SMILESCC=C=[N+]=C(CCC(C)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1)N1CCC2(CC1)CN(c1ccccc1C1=N[C@@H](C)C3NNC(C)N3C3SC(C)C(C)C13)C2
InChIInChI=1S/C47H62ClN9O2S/c1-7-22-50-41(19-12-29(2)45(58)52-35-14-17-36(18-15-35)59-37-16-13-34(26-49)39(48)25-37)55-23-20-47(21-24-55)27-56(28-47)40-11-9-8-10-38(40)43-42-30(3)32(5)60-46(42)57-33(6)53-54-44(57)31(4)51-43/h7-11,13,16,25,29-33,35-36,42,44,46,53-54H,12,14-15,17-21,23-24,27-28H2,1-6H3/p+1/t29?,30?,31-,32?,33?,35?,36?,42?,44?,46?/m0/s1
InChIKeyGSSHMVDOALUGTO-CAEZKFOSSA-O
MW853.60 g/mol
LogP6.73
Rot. Bonds9

About [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium

[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium (PubChem CID 171071453) has the molecular formula C47H63ClN9O2S+ and a molecular weight of 853.60 g/mol. Its IUPAC name is [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium.

Molecular Properties

Compound Name[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium
PubChem CID171071453
Molecular FormulaC47H63ClN9O2S+
Molecular Weight853.60 g/mol
Exact Mass852.45
IUPAC Name[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium
SMILESCC=C=[N+]=C(CCC(C)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1)N1CCC2(CC1)CN(c1ccccc1C1=N[C@@H](C)C3NNC(C)N3C3SC(C)C(C)C13)C2
InChIInChI=1S/C47H62ClN9O2S/c1-7-22-50-41(19-12-29(2)45(58)52-35-14-17-36(18-15-35)59-37-16-13-34(26-49)39(48)25-37)55-23-20-47(21-24-55)27-56(28-47)40-11-9-8-10-38(40)43-42-30(3)32(5)60-46(42)57-33(6)53-54-44(57)31(4)51-43/h7-11,13,16,25,29-33,35-36,42,44,46,53-54H,12,14-15,17-21,23-24,27-28H2,1-6H3/p+1/t29?,30?,31-,32?,33?,35?,36?,42?,44?,46?/m0/s1
InChIKeyGSSHMVDOALUGTO-CAEZKFOSSA-O
XLogP6.73
TPSA122.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.60
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium?
The IUPAC name of [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium (CID 171071453) is [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium.
What is the SMILES notation for [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium?
The canonical SMILES for [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium is CC=C=[N+]=C(CCC(C)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1)N1CCC2(CC1)CN(c1ccccc1C1=N[C@@H](C)C3NNC(C)N3C3SC(C)C(C)C13)C2.
What is the InChIKey of [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium?
The InChIKey is GSSHMVDOALUGTO-CAEZKFOSSA-O. The full InChI is InChI=1S/C47H62ClN9O2S/c1-7-22-50-41(19-12-29(2)45(58)52-35-14-17-36(18-15-35)59-37-16-13-34(26-49)39(48)25-37)55-23-20-47(21-24-55)27-56(28-47)40-11-9-8-10-38(40)43-42-30(3)32(5)60-46(42)57-33(6)53-54-44(57)31(4)51-43/h7-11,13,16,25,29-33,35-36,42,44,46,53-54H,12,14-15,17-21,23-24,27-28H2,1-6H3/p+1/t29?,30?,31-,32?,33?,35?,36?,42?,44?,46?/m0/s1.
What are the key properties of [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium?
[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium has a molecular weight of 853.60 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]amino]-4-methyl-5-oxo-1-[2-[2-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]pentylidene]-prop-1-enylideneazanium is sourced from PubChem (CID 171071453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).