tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate

C24H31ClN2O4 — CID 89093592

IUPACtert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate
SMILESC=C1Oc2cc3c(C)cc(Cl)nc3cc2[C@H](N(CCCCC)C(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C24H31ClN2O4/c1-7-8-9-10-27(23(29)31-24(4,5)6)21-17-12-18-16(14(2)11-20(25)26-18)13-19(17)30-15(3)22(21)28/h11-13,21-22,28H,3,7-10H2,1-2,4-6H3/t21-,22-/m0/s1
InChIKeyLDMAWGCGLSBIEG-VXKWHMMOSA-N
MW446.98 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate

tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate (PubChem CID 89093592) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate
PubChem CID89093592
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Nametert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate
SMILESC=C1Oc2cc3c(C)cc(Cl)nc3cc2[C@H](N(CCCCC)C(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C24H31ClN2O4/c1-7-8-9-10-27(23(29)31-24(4,5)6)21-17-12-18-16(14(2)11-20(25)26-18)13-19(17)30-15(3)22(21)28/h11-13,21-22,28H,3,7-10H2,1-2,4-6H3/t21-,22-/m0/s1
InChIKeyLDMAWGCGLSBIEG-VXKWHMMOSA-N
XLogP5.93
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate
CID 59134400
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
7-chloro-9-methyl-4-(propylamino)spiro[3,4-dihydropyrano[2,3-g]quinoline-2,1'-cyclopentane]-3-ol
CID 45137622
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propyl]carbamate
CID 135248450
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate
CID 59134403
tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate
CID 142219387
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532
7-chloro-2,2,9-trimethyl-4-(2-pyridin-4-ylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol
CID 11553035
tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate
CID 70576118
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate (CID 89093592) is tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate is C=C1Oc2cc3c(C)cc(Cl)nc3cc2[C@H](N(CCCCC)C(=O)OC(C)(C)C)[C@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate?
The InChIKey is LDMAWGCGLSBIEG-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-7-8-9-10-27(23(29)31-24(4,5)6)21-17-12-18-16(14(2)11-20(25)26-18)13-19(17)30-15(3)22(21)28/h11-13,21-22,28H,3,7-10H2,1-2,4-6H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate?
tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate has a molecular weight of 446.98 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate is sourced from PubChem (CID 89093592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).