(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol

C24H24BrN5O2 — CID 158074286

About (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol (PubChem CID 158074286) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol
• PubChem CID: 158074286
• Molecular Formula: C24H24BrN5O2
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.11
• IUPAC Name: (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol
• SMILES: C=C1[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@H](O)[C@H]1CCc1ccc2cc(Br)c(N)nc2c1
• InChI: InChI=1S/C24H24BrN5O2/c1-12-15(5-3-13-2-4-14-11-17(25)23(27)29-19(14)10-13)21(31)22(32)20(12)30-9-7-16-18(26)6-8-28-24(16)30/h2,4,6-11,15,20-22,31-32H,1,3,5H2,(H2,26,28)(H2,27,29)/t15-,20+,21+,22-/m0/s1
• InChIKey: BUAHCUHRJFDTMD-RGXPITOMSA-N
• XLogP: 3.59
• 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	494.39
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol (CID 158074286) is (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol.

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

The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol is C=C1[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@H](O)[C@H]1CCc1ccc2cc(Br)c(N)nc2c1.

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

The InChIKey is BUAHCUHRJFDTMD-RGXPITOMSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c1-12-15(5-3-13-2-4-14-11-17(25)23(27)29-19(14)10-13)21(31)22(32)20(12)30-9-7-16-18(26)6-8-28-24(16)30/h2,4,6-11,15,20-22,31-32H,1,3,5H2,(H2,26,28)(H2,27,29)/t15-,20+,21+,22-/m0/s1.

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

(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol has a molecular weight of 494.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol is sourced from PubChem (CID 158074286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).