4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

C27H32N6O2 — CID 147416128

IUPAC4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@@H]1CCCCC[C@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CN(C1CCCC1)C2=O
InChIInChI=1S/C27H32N6O2/c28-15-17-6-2-1-3-9-22(17)32-23-12-13-30-26(34)24(23)25(29)31-19-10-11-21-18(14-19)16-33(27(21)35)20-7-4-5-8-20/h10-14,17,20,22H,1-9,16H2,(H2,29,31)(H2,30,32,34)/t17-,22+/m0/s1
InChIKeyDROJJDFHEGOBFT-HTAPYJJXSA-N
MW472.59 g/mol
LogP4.19
Rot. Bonds5

About 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 147416128) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID147416128
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@@H]1CCCCC[C@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CN(C1CCCC1)C2=O
InChIInChI=1S/C27H32N6O2/c28-15-17-6-2-1-3-9-22(17)32-23-12-13-30-26(34)24(23)25(29)31-19-10-11-21-18(14-19)16-33(27(21)35)20-7-4-5-8-20/h10-14,17,20,22H,1-9,16H2,(H2,29,31)(H2,30,32,34)/t17-,22+/m0/s1
InChIKeyDROJJDFHEGOBFT-HTAPYJJXSA-N
XLogP4.19
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 147416128) is 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is N#C[C@@H]1CCCCC[C@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CN(C1CCCC1)C2=O.
What is the InChIKey of 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is DROJJDFHEGOBFT-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H32N6O2/c28-15-17-6-2-1-3-9-22(17)32-23-12-13-30-26(34)24(23)25(29)31-19-10-11-21-18(14-19)16-33(27(21)35)20-7-4-5-8-20/h10-14,17,20,22H,1-9,16H2,(H2,29,31)(H2,30,32,34)/t17-,22+/m0/s1.
What are the key properties of 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 472.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 147416128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).