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

C33H50N7O3+ — CID 170634023

IUPAC5-[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
SMILESCCC1C=CC(C(=C/N)/C=N/C)=CC(C)[N+]1(C)CCC=C(C)C(=O)Nc1cc(NC(=O)CN2CCCOCC2)cnc1C
InChIInChI=1S/C33H49N7O3/c1-7-30-12-11-27(28(20-34)21-35-5)18-25(3)40(30,6)15-8-10-24(2)33(42)38-31-19-29(22-36-26(31)4)37-32(41)23-39-13-9-16-43-17-14-39/h10-12,18-22,25,30H,7-9,13-17,23H2,1-6H3,(H3-,34,35,37,38,41,42)/p+1
InChIKeyBVWCUNFTJNJFDL-UHFFFAOYSA-O
MW592.81 g/mol
LogP3.98
Rot. Bonds11

About 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

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 (PubChem CID 170634023) has the molecular formula C33H50N7O3+ and a molecular weight of 592.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170634023
Molecular FormulaC33H50N7O3+
Molecular Weight592.81 g/mol
Exact Mass592.40
IUPAC Name5-[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
SMILESCCC1C=CC(C(=C/N)/C=N/C)=CC(C)[N+]1(C)CCC=C(C)C(=O)Nc1cc(NC(=O)CN2CCCOCC2)cnc1C
InChIInChI=1S/C33H49N7O3/c1-7-30-12-11-27(28(20-34)21-35-5)18-25(3)40(30,6)15-8-10-24(2)33(42)38-31-19-29(22-36-26(31)4)37-32(41)23-39-13-9-16-43-17-14-39/h10-12,18-22,25,30H,7-9,13-17,23H2,1-6H3,(H3-,34,35,37,38,41,42)/p+1
InChIKeyBVWCUNFTJNJFDL-UHFFFAOYSA-O
XLogP3.98
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.81
LogP ≤ 53.98
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-[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 with MolForge

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Related Compounds

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
(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide
CID 170634159
N-(5-formamido-6-methyl-3-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 167139836
(E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide
CID 170633868
2-(2,2-dimethylmorpholin-4-yl)-N-(5-formamido-6-methyl-3-pyridinyl)acetamide
CID 167139818
N-[2-methyl-5-[(2-piperidin-1-ylacetyl)amino]-3-pyridinyl]-2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634573
(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane
CID 170633612
N-[5-[[(2E)-2-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-pyridinyl]-2-hydrazinylideneacetyl]amino]-6-methyl-3-pyridinyl]propanamide
CID 170633975
(Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 171408648
(2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide
CID 170635694
N-[5-[[2-(2-ethylmorpholin-4-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(2-methoxy-3-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 171408639
2-(2-methoxy-3-pyridinyl)-N-[2-methyl-5-[[2-[(2R)-2-methylmorpholin-4-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1C=CC(C(=C/N)/C=N/C)=CC(C)[N+]1(C)CCC=C(C)C(=O)Nc1cc(NC(=O)CN2CCCOCC2)cnc1C.
What is the InChIKey of 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?
The InChIKey is BVWCUNFTJNJFDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H49N7O3/c1-7-30-12-11-27(28(20-34)21-35-5)18-25(3)40(30,6)15-8-10-24(2)33(42)38-31-19-29(22-36-26(31)4)37-32(41)23-39-13-9-16-43-17-14-39/h10-12,18-22,25,30H,7-9,13-17,23H2,1-6H3,(H3-,34,35,37,38,41,42)/p+1.
What are the key properties of 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?
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 has a molecular weight of 592.81 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170634023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).