1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile

C38H40N2O11 — CID 90251147

IUPAC1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3(CC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-c2ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc23)CC1
InChIInChI=1S/C38H40N2O11/c39-19-37(9-10-37)36(49)40-13-11-38(12-14-40)24-15-20(3-7-26-30(43)34(47)32(45)28(17-41)50-26)1-5-22(24)23-6-2-21(16-25(23)38)4-8-27-31(44)35(48)33(46)29(18-42)51-27/h1-2,5-6,15-16,26-35,41-48H,9-14,17-18H2/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeySOSKAKYNWFKZJG-XFQBFFPDSA-N
MW700.74 g/mol
LogP-1.73
Rot. Bonds3

About 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile

1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 90251147) has the molecular formula C38H40N2O11 and a molecular weight of 700.74 g/mol. Its IUPAC name is 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile
PubChem CID90251147
Molecular FormulaC38H40N2O11
Molecular Weight700.74 g/mol
Exact Mass700.26
IUPAC Name1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3(CC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-c2ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc23)CC1
InChIInChI=1S/C38H40N2O11/c39-19-37(9-10-37)36(49)40-13-11-38(12-14-40)24-15-20(3-7-26-30(43)34(47)32(45)28(17-41)50-26)1-5-22(24)23-6-2-21(16-25(23)38)4-8-27-31(44)35(48)33(46)29(18-42)51-27/h1-2,5-6,15-16,26-35,41-48H,9-14,17-18H2/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeySOSKAKYNWFKZJG-XFQBFFPDSA-N
XLogP-1.73
TPSA224.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 5-1.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile (CID 90251147) is 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile is N#CC1(C(=O)N2CCC3(CC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-c2ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc23)CC1.
What is the InChIKey of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is SOSKAKYNWFKZJG-XFQBFFPDSA-N. The full InChI is InChI=1S/C38H40N2O11/c39-19-37(9-10-37)36(49)40-13-11-38(12-14-40)24-15-20(3-7-26-30(43)34(47)32(45)28(17-41)50-26)1-5-22(24)23-6-2-21(16-25(23)38)4-8-27-31(44)35(48)33(46)29(18-42)51-27/h1-2,5-6,15-16,26-35,41-48H,9-14,17-18H2/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1.
What are the key properties of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile?
1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 700.74 g/mol, XLogP of -1.73, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 90251147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).