3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide

C34H49N5O2 — CID 155750365

IUPAC3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide
SMILESCCc1cc(C(=O)Nc2cccc([C@H](C)NC(C)/C=N/C(=C/N(C)CC)C(C)C)c2)ccc1CN1CC2(COC2)C1
InChIInChI=1S/C34H49N5O2/c1-8-27-15-29(13-14-30(27)18-39-20-34(21-39)22-41-23-34)33(40)37-31-12-10-11-28(16-31)26(6)36-25(5)17-35-32(24(3)4)19-38(7)9-2/h10-17,19,24-26,36H,8-9,18,20-23H2,1-7H3,(H,37,40)/b32-19+,35-17+/t25?,26-/m0/s1
InChIKeyGKODYDGYZXVGQN-DXGRZTCISA-N
MW559.80 g/mol
LogP5.89
Rot. Bonds13

About 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide

3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide (PubChem CID 155750365) has the molecular formula C34H49N5O2 and a molecular weight of 559.80 g/mol. Its IUPAC name is 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide.

Molecular Properties

Compound Name3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide
PubChem CID155750365
Molecular FormulaC34H49N5O2
Molecular Weight559.80 g/mol
Exact Mass559.39
IUPAC Name3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide
SMILESCCc1cc(C(=O)Nc2cccc([C@H](C)NC(C)/C=N/C(=C/N(C)CC)C(C)C)c2)ccc1CN1CC2(COC2)C1
InChIInChI=1S/C34H49N5O2/c1-8-27-15-29(13-14-30(27)18-39-20-34(21-39)22-41-23-34)33(40)37-31-12-10-11-28(16-31)26(6)36-25(5)17-35-32(24(3)4)19-38(7)9-2/h10-17,19,24-26,36H,8-9,18,20-23H2,1-7H3,(H,37,40)/b32-19+,35-17+/t25?,26-/m0/s1
InChIKeyGKODYDGYZXVGQN-DXGRZTCISA-N
XLogP5.89
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide?
The IUPAC name of 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide (CID 155750365) is 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide.
What is the SMILES notation for 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide?
The canonical SMILES for 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide is CCc1cc(C(=O)Nc2cccc([C@H](C)NC(C)/C=N/C(=C/N(C)CC)C(C)C)c2)ccc1CN1CC2(COC2)C1.
What is the InChIKey of 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide?
The InChIKey is GKODYDGYZXVGQN-DXGRZTCISA-N. The full InChI is InChI=1S/C34H49N5O2/c1-8-27-15-29(13-14-30(27)18-39-20-34(21-39)22-41-23-34)33(40)37-31-12-10-11-28(16-31)26(6)36-25(5)17-35-32(24(3)4)19-38(7)9-2/h10-17,19,24-26,36H,8-9,18,20-23H2,1-7H3,(H,37,40)/b32-19+,35-17+/t25?,26-/m0/s1.
What are the key properties of 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide?
3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide has a molecular weight of 559.80 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[3-[(1S)-1-[1-[(E)-1-[ethyl(methyl)amino]-3-methylbut-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzamide is sourced from PubChem (CID 155750365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).