(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene

C23H28N3O5S- — CID 90071995

IUPAC(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene
SMILESCN(C)CCCCNc1ccccc1N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)[O-]
InChIInChI=1S/C23H29N3O5S/c1-25(2)12-6-5-11-24-18-7-3-4-8-19(18)26(32(29)30)20-10-9-16-17-13-15(17)14-31-22(16)21(20)23(27)28/h3-4,7-10,15,17,24H,5-6,11-14H2,1-2H3,(H,27,28)(H,29,30)/p-1/t15-,17-/m0/s1
InChIKeyMRFCIXWQRGXVPW-RDJZCZTQSA-M
MW458.56 g/mol
LogP3.57
Rot. Bonds10

About (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene

(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene (PubChem CID 90071995) has the molecular formula C23H28N3O5S- and a molecular weight of 458.56 g/mol. Its IUPAC name is (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene.

Molecular Properties

Compound Name(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene
PubChem CID90071995
Molecular FormulaC23H28N3O5S-
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene
SMILESCN(C)CCCCNc1ccccc1N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)[O-]
InChIInChI=1S/C23H29N3O5S/c1-25(2)12-6-5-11-24-18-7-3-4-8-19(18)26(32(29)30)20-10-9-16-17-13-15(17)14-31-22(16)21(20)23(27)28/h3-4,7-10,15,17,24H,5-6,11-14H2,1-2H3,(H,27,28)(H,29,30)/p-1/t15-,17-/m0/s1
InChIKeyMRFCIXWQRGXVPW-RDJZCZTQSA-M
XLogP3.57
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 86713245
(1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 129232380
5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071993
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470397
5-[[2-[(1-ethylpyrrolidin-3-yl)methyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 123210689
methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713369
methyl (1aS,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 124582850
4-[4-(dimethylamino)butylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81052279
methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006886
2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
CID 68864889
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene?
The IUPAC name of (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene (CID 90071995) is (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene.
What is the SMILES notation for (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene?
The canonical SMILES for (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene is CN(C)CCCCNc1ccccc1N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)[O-].
What is the InChIKey of (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene?
The InChIKey is MRFCIXWQRGXVPW-RDJZCZTQSA-M. The full InChI is InChI=1S/C23H29N3O5S/c1-25(2)12-6-5-11-24-18-7-3-4-8-19(18)26(32(29)30)20-10-9-16-17-13-15(17)14-31-22(16)21(20)23(27)28/h3-4,7-10,15,17,24H,5-6,11-14H2,1-2H3,(H,27,28)(H,29,30)/p-1/t15-,17-/m0/s1.
What are the key properties of (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene?
(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene has a molecular weight of 458.56 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene is sourced from PubChem (CID 90071995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).