(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol

C24H24ClN5O2 — CID 163454774

About (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 163454774) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol
• PubChem CID: 163454774
• Molecular Formula: C24H24ClN5O2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.16
• IUPAC Name: (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol
• SMILES: Nc1nc2cc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ccnc53)[C@H](O)[C@@H]4O)ccc2cc1Cl
• InChI: InChI=1S/C24H24ClN5O2/c25-16-10-13-2-1-12(9-18(13)29-22(16)27)3-6-24-11-15(24)19(20(31)21(24)32)30-8-5-14-17(26)4-7-28-23(14)30/h1-2,4-5,7-10,15,19-21,31-32H,3,6,11H2,(H2,26,28)(H2,27,29)/t15-,19-,20+,21+,24-/m1/s1
• InChIKey: DFWPUMLGPDZYHS-OHAGCOTJSA-N
• XLogP: 3.32
• TPSA: 123.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol?

The IUPAC name of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol (CID 163454774) is (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol.

What is the SMILES notation for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol?

The canonical SMILES for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol is Nc1nc2cc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ccnc53)[C@H](O)[C@@H]4O)ccc2cc1Cl.

What is the InChIKey of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol?

The InChIKey is DFWPUMLGPDZYHS-OHAGCOTJSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-16-10-13-2-1-12(9-18(13)29-22(16)27)3-6-24-11-15(24)19(20(31)21(24)32)30-8-5-14-17(26)4-7-28-23(14)30/h1-2,4-5,7-10,15,19-21,31-32H,3,6,11H2,(H2,26,28)(H2,27,29)/t15-,19-,20+,21+,24-/m1/s1.

What are the key properties of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol?

(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 449.94 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 163454774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).