2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen

C34H51N5O2 — CID 170633826

IUPAC2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen
SMILESC=C/C(=C\N(C)C)C1=CC2(C=C2)C(C(=C)C(=O)Nc2cc(NC(=O)CC3CCN(C)CC3)cnc2C)CC=C1.CC.[H][H].[H][H]
InChIInChI=1S/C32H41N5O2.C2H6.2H2/c1-7-25(21-36(4)5)26-9-8-10-28(32(19-26)13-14-32)22(2)31(39)35-29-18-27(20-33-23(29)3)34-30(38)17-24-11-15-37(6)16-12-24;1-2;;/h7-9,13-14,18-21,24,28H,1-2,10-12,15-17H2,3-6H3,(H,34,38)(H,35,39);1-2H3;2*1H/b25-21+;;;
InChIKeyZAZPSUWDUZXNEX-VUWDQEOMSA-N
MW561.82 g/mol
LogP6.76
Rot. Bonds9

About 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen

2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen (PubChem CID 170633826) has the molecular formula C34H51N5O2 and a molecular weight of 561.82 g/mol. Its IUPAC name is 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen
PubChem CID170633826
Molecular FormulaC34H51N5O2
Molecular Weight561.82 g/mol
Exact Mass561.40
IUPAC Name2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen
SMILESC=C/C(=C\N(C)C)C1=CC2(C=C2)C(C(=C)C(=O)Nc2cc(NC(=O)CC3CCN(C)CC3)cnc2C)CC=C1.CC.[H][H].[H][H]
InChIInChI=1S/C32H41N5O2.C2H6.2H2/c1-7-25(21-36(4)5)26-9-8-10-28(32(19-26)13-14-32)22(2)31(39)35-29-18-27(20-33-23(29)3)34-30(38)17-24-11-15-37(6)16-12-24;1-2;;/h7-9,13-14,18-21,24,28H,1-2,10-12,15-17H2,3-6H3,(H,34,38)(H,35,39);1-2H3;2*1H/b25-21+;;;
InChIKeyZAZPSUWDUZXNEX-VUWDQEOMSA-N
XLogP6.76
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.82
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen with MolForge

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Related Compounds

N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide
CID 170633890
ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen
CID 170633691
(1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen
CID 170634079
(2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen
CID 170634349
N-(2,4-dimethylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969538
N-(5-formamido-6-methyl-3-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 167139836
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969590
N-(4-tert-butylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 110754677
2-(1-methylpiperidin-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 110754699
N-[5-[3-[cyclobutyl(cyclopentyl)amino]propanoylamino]-2-methyl-3-pyridinyl]-2-methylpropanamide
CID 170634276
N-(2-ethylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969544
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen?
The IUPAC name of 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen (CID 170633826) is 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen.
What is the SMILES notation for 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen?
The canonical SMILES for 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen is C=C/C(=C\N(C)C)C1=CC2(C=C2)C(C(=C)C(=O)Nc2cc(NC(=O)CC3CCN(C)CC3)cnc2C)CC=C1.CC.[H][H].[H][H].
What is the InChIKey of 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen?
The InChIKey is ZAZPSUWDUZXNEX-VUWDQEOMSA-N. The full InChI is InChI=1S/C32H41N5O2.C2H6.2H2/c1-7-25(21-36(4)5)26-9-8-10-28(32(19-26)13-14-32)22(2)31(39)35-29-18-27(20-33-23(29)3)34-30(38)17-24-11-15-37(6)16-12-24;1-2;;/h7-9,13-14,18-21,24,28H,1-2,10-12,15-17H2,3-6H3,(H,34,38)(H,35,39);1-2H3;2*1H/b25-21+;;;.
What are the key properties of 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen?
2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen has a molecular weight of 561.82 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 170633826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).