(3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C18H19ClN2O3 — CID 99978725

IUPAC(3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESO=[N+]([O-])c1c(Cl)cc(O)c2c1[C@@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2
InChIInChI=1S/C18H19ClN2O3/c19-13-9-14(22)17-15(18(13)21(23)24)11-7-4-8-12(11)16(20-17)10-5-2-1-3-6-10/h1-2,4,7,9-12,16,20,22H,3,5-6,8H2/t10-,11-,12+,16-/m1/s1
InChIKeyWCMULIPDJGIOHP-LSSIXWDNSA-N
MW346.81 g/mol
LogP4.76
Rot. Bonds2

About (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

(3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 99978725) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name(3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID99978725
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESO=[N+]([O-])c1c(Cl)cc(O)c2c1[C@@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2
InChIInChI=1S/C18H19ClN2O3/c19-13-9-14(22)17-15(18(13)21(23)24)11-7-4-8-12(11)16(20-17)10-5-2-1-3-6-10/h1-2,4,7,9-12,16,20,22H,3,5-6,8H2/t10-,11-,12+,16-/m1/s1
InChIKeyWCMULIPDJGIOHP-LSSIXWDNSA-N
XLogP4.76
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bR)-8-chloro-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6541726
(3aS,4S,9bS)-8-chloro-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 7273886
(3aR,4S,9bR)-8-chloro-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate
CID 7273874
(3aR,4S,9bR)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6360352
(3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6594669
(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5395672
8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 5036311
(3aS,4R,9bR)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 1203032
(3aR,4R,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898056
(3aR,4S,9bR)-4-[(1S)-cyclohex-3-en-1-yl]-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 99724209
(3aR,4R,9bR)-4-[(1S)-cyclohex-3-en-1-yl]-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 99724210
(3aS,4R,9bR)-4-[(1S)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 99719776

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 99978725) is (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is O=[N+]([O-])c1c(Cl)cc(O)c2c1[C@@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2.
What is the InChIKey of (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is WCMULIPDJGIOHP-LSSIXWDNSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-13-9-14(22)17-15(18(13)21(23)24)11-7-4-8-12(11)16(20-17)10-5-2-1-3-6-10/h1-2,4,7,9-12,16,20,22H,3,5-6,8H2/t10-,11-,12+,16-/m1/s1.
What are the key properties of (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
(3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 346.81 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 99978725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).