acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

C29H34N6O — CID 143849317

IUPACacetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESC#C.CCCNCc1ncc(-c2ccc(-c3ccc4c(c3)OCCc3[nH]c([C@H](C)NC)nc3-4)cc2)[nH]1
InChIInChI=1S/C27H32N6O.C2H2/c1-4-12-29-16-25-30-15-23(31-25)19-7-5-18(6-8-19)20-9-10-21-24(14-20)34-13-11-22-26(21)33-27(32-22)17(2)28-3;1-2/h5-10,14-15,17,28-29H,4,11-13,16H2,1-3H3,(H,30,31)(H,32,33);1-2H/t17-;/m0./s1
InChIKeyDRRGRPMNOGSUMK-LMOVPXPDSA-N
MW482.63 g/mol
LogP5.10
Rot. Bonds8

About acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 143849317) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Nameacetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID143849317
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Nameacetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESC#C.CCCNCc1ncc(-c2ccc(-c3ccc4c(c3)OCCc3[nH]c([C@H](C)NC)nc3-4)cc2)[nH]1
InChIInChI=1S/C27H32N6O.C2H2/c1-4-12-29-16-25-30-15-23(31-25)19-7-5-18(6-8-19)20-9-10-21-24(14-20)34-13-11-22-26(21)33-27(32-22)17(2)28-3;1-2/h5-10,14-15,17,28-29H,4,11-13,16H2,1-3H3,(H,30,31)(H,32,33);1-2H/t17-;/m0./s1
InChIKeyDRRGRPMNOGSUMK-LMOVPXPDSA-N
XLogP5.10
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[5-[4-[4-[2-[(1S)-1-aminoethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine;ethane
CID 143848512
acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849379
N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849121
N-[[5-[2-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 123743795
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849331
N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 130415020
acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate
CID 143848575
acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane
CID 143849149
tert-butyl (2S)-2-[5-[4-[4-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 159153567
2-ethyl-7-(2-propan-2-yl-3,4-dihydrochromeno[3,4-d]imidazol-7-yl)-1,5-dihydroisochromeno[3,4-d]imidazole
CID 146518339
N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 130415094

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 143849317) is acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is C#C.CCCNCc1ncc(-c2ccc(-c3ccc4c(c3)OCCc3[nH]c([C@H](C)NC)nc3-4)cc2)[nH]1.
What is the InChIKey of acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is DRRGRPMNOGSUMK-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H32N6O.C2H2/c1-4-12-29-16-25-30-15-23(31-25)19-7-5-18(6-8-19)20-9-10-21-24(14-20)34-13-11-22-26(21)33-27(32-22)17(2)28-3;1-2/h5-10,14-15,17,28-29H,4,11-13,16H2,1-3H3,(H,30,31)(H,32,33);1-2H/t17-;/m0./s1.
What are the key properties of acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 482.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[[5-[4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 143849317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).