(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C23H26N6O3 — CID 166596571

IUPAC(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H26N6O3/c1-32-28-22-16-8-9-29(23(16)26-12-25-22)18-11-15(20(30)21(18)31)5-3-13-2-4-14-6-7-19(24)27-17(14)10-13/h2,4,6-10,12,15-16,18,20-21,30-31H,3,5,11H2,1H3,(H2,24,27)/b28-22-/t15-,16?,18+,20+,21-/m0/s1
InChIKeyKIUFOLOZJRKVBQ-LIFBEJNESA-N
MW434.50 g/mol
LogP1.71
Rot. Bonds5

About (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 166596571) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID166596571
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H26N6O3/c1-32-28-22-16-8-9-29(23(16)26-12-25-22)18-11-15(20(30)21(18)31)5-3-13-2-4-14-6-7-19(24)27-17(14)10-13/h2,4,6-10,12,15-16,18,20-21,30-31H,3,5,11H2,1H3,(H2,24,27)/b28-22-/t15-,16?,18+,20+,21-/m0/s1
InChIKeyKIUFOLOZJRKVBQ-LIFBEJNESA-N
XLogP1.71
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 166596571) is (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is CO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is KIUFOLOZJRKVBQ-LIFBEJNESA-N. The full InChI is InChI=1S/C23H26N6O3/c1-32-28-22-16-8-9-29(23(16)26-12-25-22)18-11-15(20(30)21(18)31)5-3-13-2-4-14-6-7-19(24)27-17(14)10-13/h2,4,6-10,12,15-16,18,20-21,30-31H,3,5,11H2,1H3,(H2,24,27)/b28-22-/t15-,16?,18+,20+,21-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 434.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 166596571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).