(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol

C23H26N4O2 — CID 167635981

IUPAC(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESC=Nc1cccn1[C@H]1[C@H](O)[C@H](O)[C@@]2(CCc3ccc4cc(C)c(N)nc4c3)C[C@H]12
InChIInChI=1S/C23H26N4O2/c1-13-10-15-6-5-14(11-17(15)26-22(13)24)7-8-23-12-16(23)19(20(28)21(23)29)27-9-3-4-18(27)25-2/h3-6,9-11,16,19-21,28-29H,2,7-8,12H2,1H3,(H2,24,26)/t16-,19-,20+,21+,23+/m1/s1
InChIKeyOMDRUGPDHNCISM-GGKYTPRKSA-N
MW390.49 g/mol
LogP3.17
Rot. Bonds5

About (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol

(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 167635981) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID167635981
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESC=Nc1cccn1[C@H]1[C@H](O)[C@H](O)[C@@]2(CCc3ccc4cc(C)c(N)nc4c3)C[C@H]12
InChIInChI=1S/C23H26N4O2/c1-13-10-15-6-5-14(11-17(15)26-22(13)24)7-8-23-12-16(23)19(20(28)21(23)29)27-9-3-4-18(27)25-2/h3-6,9-11,16,19-21,28-29H,2,7-8,12H2,1H3,(H2,24,26)/t16-,19-,20+,21+,23+/m1/s1
InChIKeyOMDRUGPDHNCISM-GGKYTPRKSA-N
XLogP3.17
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 167635981) is (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol is C=Nc1cccn1[C@H]1[C@H](O)[C@H](O)[C@@]2(CCc3ccc4cc(C)c(N)nc4c3)C[C@H]12.
What is the InChIKey of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is OMDRUGPDHNCISM-GGKYTPRKSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-13-10-15-6-5-14(11-17(15)26-22(13)24)7-8-23-12-16(23)19(20(28)21(23)29)27-9-3-4-18(27)25-2/h3-6,9-11,16,19-21,28-29H,2,7-8,12H2,1H3,(H2,24,26)/t16-,19-,20+,21+,23+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 390.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 167635981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).