5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane

C38H60N7O3+ — CID 170633869

IUPAC5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane
SMILESC/N=C/C(=C\N)C1=CC(C)[N+](C)(CCC=C(C)C(=O)Nc2cc(C(=O)NCCN3CCC4(CCOCC4)CC3)cnc2C)C=C1.CCC
InChIInChI=1S/C35H51N7O3.C3H8/c1-26(7-6-17-42(5)18-8-29(21-27(42)2)31(23-36)24-37-4)33(43)40-32-22-30(25-39-28(32)3)34(44)38-13-16-41-14-9-35(10-15-41)11-19-45-20-12-35;1-3-2/h7-8,18,21-25,27H,6,9-17,19-20H2,1-5H3,(H3-,36,37,38,40,43,44);3H2,1-2H3/p+1
InChIKeyGUDYPYODHFUXGM-UHFFFAOYSA-O
MW662.94 g/mol
LogP5.54
Rot. Bonds11

About 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane

5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane (PubChem CID 170633869) has the molecular formula C38H60N7O3+ and a molecular weight of 662.94 g/mol. Its IUPAC name is 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane.

Molecular Properties

Compound Name5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane
PubChem CID170633869
Molecular FormulaC38H60N7O3+
Molecular Weight662.94 g/mol
Exact Mass662.48
IUPAC Name5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane
SMILESC/N=C/C(=C\N)C1=CC(C)[N+](C)(CCC=C(C)C(=O)Nc2cc(C(=O)NCCN3CCC4(CCOCC4)CC3)cnc2C)C=C1.CCC
InChIInChI=1S/C35H51N7O3.C3H8/c1-26(7-6-17-42(5)18-8-29(21-27(42)2)31(23-36)24-37-4)33(43)40-32-22-30(25-39-28(32)3)34(44)38-13-16-41-14-9-35(10-15-41)11-19-45-20-12-35;1-3-2/h7-8,18,21-25,27H,6,9-17,19-20H2,1-5H3,(H3-,36,37,38,40,43,44);3H2,1-2H3/p+1
InChIKeyGUDYPYODHFUXGM-UHFFFAOYSA-O
XLogP5.54
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane with MolForge

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Related Compounds

5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide
CID 170633665
5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[[2-(1,4-oxazepan-4-yl)acetyl]amino]-3-pyridinyl]pent-2-enamide
CID 170634023
N-[2-methyl-5-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethylcarbamoyl]-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 170634422
N-[2-(3,3-dimethylazetidin-1-yl)ethyl]-5-formamido-6-methylpyridine-3-carboxamide
CID 167138828
N-[5-[2-(6-azaspiro[3.4]octan-6-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(1,3-dimethylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170635932
5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide
CID 170635885
ethyl 2-[[5-(2-morpholin-4-ylethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109154207
N-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
CID 164547887
2-bromo-N-[2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoyl)-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548202
5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
CID 171620240
5-chloro-6-(ethylamino)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 62166235
2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 174019342

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane?
The IUPAC name of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane (CID 170633869) is 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane.
What is the SMILES notation for 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane?
The canonical SMILES for 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane is C/N=C/C(=C\N)C1=CC(C)[N+](C)(CCC=C(C)C(=O)Nc2cc(C(=O)NCCN3CCC4(CCOCC4)CC3)cnc2C)C=C1.CCC.
What is the InChIKey of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane?
The InChIKey is GUDYPYODHFUXGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H51N7O3.C3H8/c1-26(7-6-17-42(5)18-8-29(21-27(42)2)31(23-36)24-37-4)33(43)40-32-22-30(25-39-28(32)3)34(44)38-13-16-41-14-9-35(10-15-41)11-19-45-20-12-35;1-3-2/h7-8,18,21-25,27H,6,9-17,19-20H2,1-5H3,(H3-,36,37,38,40,43,44);3H2,1-2H3/p+1.
What are the key properties of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane?
5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane has a molecular weight of 662.94 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane is sourced from PubChem (CID 170633869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).