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

C26H30N6O3 — CID 166596091

IUPAC(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O3/c33-23-18(12-21(24(23)34)32-10-9-19-25(31-35)28-14-29-26(19)32)6-4-15-3-5-17-7-8-22(30-20(17)11-15)27-13-16-1-2-16/h3,5,7-11,14,16,18-19,21,23-24,33-35H,1-2,4,6,12-13H2,(H,27,30)/b31-25-/t18-,19?,21+,23+,24-/m0/s1
InChIKeyFGJVGMHXESOXLF-FJHSYYAOSA-N
MW474.57 g/mol
LogP2.77
Rot. Bonds7

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

(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 166596091) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID166596091
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O3/c33-23-18(12-21(24(23)34)32-10-9-19-25(31-35)28-14-29-26(19)32)6-4-15-3-5-17-7-8-22(30-20(17)11-15)27-13-16-1-2-16/h3,5,7-11,14,16,18-19,21,23-24,33-35H,1-2,4,6,12-13H2,(H,27,30)/b31-25-/t18-,19?,21+,23+,24-/m0/s1
InChIKeyFGJVGMHXESOXLF-FJHSYYAOSA-N
XLogP2.77
TPSA125.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 166596091) is (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-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-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is O/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is FGJVGMHXESOXLF-FJHSYYAOSA-N. The full InChI is InChI=1S/C26H30N6O3/c33-23-18(12-21(24(23)34)32-10-9-19-25(31-35)28-14-29-26(19)32)6-4-15-3-5-17-7-8-22(30-20(17)11-15)27-13-16-1-2-16/h3,5,7-11,14,16,18-19,21,23-24,33-35H,1-2,4,6,12-13H2,(H,27,30)/b31-25-/t18-,19?,21+,23+,24-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 474.57 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-hydroxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 166596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).