4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide

C22H29N3O3 — CID 92859139

IUPAC4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide
SMILESCC1(C)CCc2cc3c4c(/c(=N/NC(=O)CCCN)oc3cc2O1)CCCC4
InChIInChI=1S/C22H29N3O3/c1-22(2)10-9-14-12-17-15-6-3-4-7-16(15)21(25-24-20(26)8-5-11-23)27-19(17)13-18(14)28-22/h12-13H,3-11,23H2,1-2H3,(H,24,26)/b25-21-
InChIKeyGZGCODLZPUQCDP-DAFNUICNSA-N
MW383.49 g/mol
LogP3.09
Rot. Bonds4

About 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide

4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide (PubChem CID 92859139) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide
PubChem CID92859139
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide
SMILESCC1(C)CCc2cc3c4c(/c(=N/NC(=O)CCCN)oc3cc2O1)CCCC4
InChIInChI=1S/C22H29N3O3/c1-22(2)10-9-14-12-17-15-6-3-4-7-16(15)21(25-24-20(26)8-5-11-23)27-19(17)13-18(14)28-22/h12-13H,3-11,23H2,1-2H3,(H,24,26)/b25-21-
InChIKeyGZGCODLZPUQCDP-DAFNUICNSA-N
XLogP3.09
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate
CID 95369235
4-(2,2-dimethyl-3,4-dihydrochromen-7-yl)butan-1-amine
CID 117339343
N-(2-morpholin-4-ylethyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869685
4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid
CID 40816680
N-(3,4-dimethoxyphenyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869209
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574006
2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
CID 117097203
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853
N,N-diethyl-2,2-dimethyl-3,4-dihydrochromene-7-carboxamide
CID 10999838
4-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide;hydrochloride
CID 119331773
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 73257002

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide?
The IUPAC name of 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide (CID 92859139) is 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide.
What is the SMILES notation for 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide?
The canonical SMILES for 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide is CC1(C)CCc2cc3c4c(/c(=N/NC(=O)CCCN)oc3cc2O1)CCCC4.
What is the InChIKey of 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide?
The InChIKey is GZGCODLZPUQCDP-DAFNUICNSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2)10-9-14-12-17-15-6-3-4-7-16(15)21(25-24-20(26)8-5-11-23)27-19(17)13-18(14)28-22/h12-13H,3-11,23H2,1-2H3,(H,24,26)/b25-21-.
What are the key properties of 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide?
4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide has a molecular weight of 383.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-(9,9-dimethyl-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-ylidene)amino]butanamide is sourced from PubChem (CID 92859139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).