tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate

C21H30ClN6O2S+ — CID 167474626

IUPACtert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILES[H]/N=C(/SC(N)=[N+]1CC2CCC(C1)N2C(=O)OC(C)(C)C)c1cnc(Cl)cc1NC1CC1
InChIInChI=1S/C21H29ClN6O2S/c1-21(2,3)30-20(29)28-13-6-7-14(28)11-27(10-13)19(24)31-18(23)15-9-25-17(22)8-16(15)26-12-4-5-12/h8-9,12-14,24H,4-7,10-11H2,1-3H3,(H2,23,25,26)/p+1
InChIKeyPCURKDRGEFIUNU-UHFFFAOYSA-O
MW466.03 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167474626) has the molecular formula C21H30ClN6O2S+ and a molecular weight of 466.03 g/mol. Its IUPAC name is tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167474626
Molecular FormulaC21H30ClN6O2S+
Molecular Weight466.03 g/mol
Exact Mass465.18
IUPAC Nametert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILES[H]/N=C(/SC(N)=[N+]1CC2CCC(C1)N2C(=O)OC(C)(C)C)c1cnc(Cl)cc1NC1CC1
InChIInChI=1S/C21H29ClN6O2S/c1-21(2,3)30-20(29)28-13-6-7-14(28)11-27(10-13)19(24)31-18(23)15-9-25-17(22)8-16(15)26-12-4-5-12/h8-9,12-14,24H,4-7,10-11H2,1-3H3,(H2,23,25,26)/p+1
InChIKeyPCURKDRGEFIUNU-UHFFFAOYSA-O
XLogP3.48
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
CID 140802134
6-chloro-4-(cyclopropylamino)-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 176871377
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
CID 158018602
tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167475033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate (CID 167474626) is tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate is [H]/N=C(/SC(N)=[N+]1CC2CCC(C1)N2C(=O)OC(C)(C)C)c1cnc(Cl)cc1NC1CC1.
What is the InChIKey of tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PCURKDRGEFIUNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29ClN6O2S/c1-21(2,3)30-20(29)28-13-6-7-14(28)11-27(10-13)19(24)31-18(23)15-9-25-17(22)8-16(15)26-12-4-5-12/h8-9,12-14,24H,4-7,10-11H2,1-3H3,(H2,23,25,26)/p+1.
What are the key properties of tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 466.03 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167474626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).