(2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

C22H38N4O2 — CID 154732795

IUPAC(2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
SMILESCCCCN(C)C[C@H]1O[C@H](CN[C@H](C=O)Cc2cnc[nH]2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H38N4O2/c1-3-4-9-26(2)14-22-21-8-6-5-7-17(21)10-20(28-22)13-24-19(15-27)11-18-12-23-16-25-18/h12,15-17,19-22,24H,3-11,13-14H2,1-2H3,(H,23,25)/t17-,19+,20+,21+,22-/m1/s1
InChIKeyXTDYRRXAUUTJAL-ZQOQTTQJSA-N
MW390.57 g/mol
LogP2.81
Rot. Bonds11

About (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

(2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal (PubChem CID 154732795) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal.

Molecular Properties

Compound Name(2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
PubChem CID154732795
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name(2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
SMILESCCCCN(C)C[C@H]1O[C@H](CN[C@H](C=O)Cc2cnc[nH]2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H38N4O2/c1-3-4-9-26(2)14-22-21-8-6-5-7-17(21)10-20(28-22)13-24-19(15-27)11-18-12-23-16-25-18/h12,15-17,19-22,24H,3-11,13-14H2,1-2H3,(H,23,25)/t17-,19+,20+,21+,22-/m1/s1
InChIKeyXTDYRRXAUUTJAL-ZQOQTTQJSA-N
XLogP2.81
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The IUPAC name of (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal (CID 154732795) is (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal.
What is the SMILES notation for (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The canonical SMILES for (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal is CCCCN(C)C[C@H]1O[C@H](CN[C@H](C=O)Cc2cnc[nH]2)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The InChIKey is XTDYRRXAUUTJAL-ZQOQTTQJSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-3-4-9-26(2)14-22-21-8-6-5-7-17(21)10-20(28-22)13-24-19(15-27)11-18-12-23-16-25-18/h12,15-17,19-22,24H,3-11,13-14H2,1-2H3,(H,23,25)/t17-,19+,20+,21+,22-/m1/s1.
What are the key properties of (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
(2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal has a molecular weight of 390.57 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal is sourced from PubChem (CID 154732795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).