3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide

C34H44N6O3 — CID 168933048

IUPAC3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide
SMILESC=C(N)/N=C\C=C(/C)c1cnc(NCc2cccc(C(=O)NC3CCC4(CC3)CCN(C3COC3)CC4)c2)c2c1OCC2
InChIInChI=1S/C34H44N6O3/c1-23(8-14-36-24(2)35)30-20-38-32(29-9-17-43-31(29)30)37-19-25-4-3-5-26(18-25)33(41)39-27-6-10-34(11-7-27)12-15-40(16-13-34)28-21-42-22-28/h3-5,8,14,18,20,27-28H,2,6-7,9-13,15-17,19,21-22,35H2,1H3,(H,37,38)(H,39,41)/b23-8+,36-14-
InChIKeyDYHKTYUKVKVFGW-WXUSSOHASA-N
MW584.77 g/mol
LogP4.69
Rot. Bonds9

About 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide

3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide (PubChem CID 168933048) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide.

Molecular Properties

Compound Name3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide
PubChem CID168933048
Molecular FormulaC34H44N6O3
Molecular Weight584.77 g/mol
Exact Mass584.35
IUPAC Name3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide
SMILESC=C(N)/N=C\C=C(/C)c1cnc(NCc2cccc(C(=O)NC3CCC4(CC3)CCN(C3COC3)CC4)c2)c2c1OCC2
InChIInChI=1S/C34H44N6O3/c1-23(8-14-36-24(2)35)30-20-38-32(29-9-17-43-31(29)30)37-19-25-4-3-5-26(18-25)33(41)39-27-6-10-34(11-7-27)12-15-40(16-13-34)28-21-42-22-28/h3-5,8,14,18,20,27-28H,2,6-7,9-13,15-17,19,21-22,35H2,1H3,(H,37,38)(H,39,41)/b23-8+,36-14-
InChIKeyDYHKTYUKVKVFGW-WXUSSOHASA-N
XLogP4.69
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.77
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
The IUPAC name of 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide (CID 168933048) is 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide.
What is the SMILES notation for 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
The canonical SMILES for 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide is C=C(N)/N=C\C=C(/C)c1cnc(NCc2cccc(C(=O)NC3CCC4(CC3)CCN(C3COC3)CC4)c2)c2c1OCC2.
What is the InChIKey of 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
The InChIKey is DYHKTYUKVKVFGW-WXUSSOHASA-N. The full InChI is InChI=1S/C34H44N6O3/c1-23(8-14-36-24(2)35)30-20-38-32(29-9-17-43-31(29)30)37-19-25-4-3-5-26(18-25)33(41)39-27-6-10-34(11-7-27)12-15-40(16-13-34)28-21-42-22-28/h3-5,8,14,18,20,27-28H,2,6-7,9-13,15-17,19,21-22,35H2,1H3,(H,37,38)(H,39,41)/b23-8+,36-14-.
What are the key properties of 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide has a molecular weight of 584.77 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide is sourced from PubChem (CID 168933048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).